species(
    label = 'C=C=CO[CH]C(17690)',
    structure = SMILES('C=C=CO[CH]C'),
    E0 = (148.999,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,540,610,2055,3025,407.5,1350,352.5,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.03439,'amu*angstrom^2'), symmetry=1, barrier=(23.7826,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.0341,'amu*angstrom^2'), symmetry=1, barrier=(23.776,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.0401,'amu*angstrom^2'), symmetry=1, barrier=(23.9139,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.566467,0.0623467,-3.39608e-05,-1.53733e-08,1.46613e-11,18056.2,21.3413], Tmin=(100,'K'), Tmax=(929.522,'K')), NASAPolynomial(coeffs=[20.9831,0.00823623,-1.10111e-06,1.18781e-10,-1.06733e-14,12802.8,-83.5072], Tmin=(929.522,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(148.999,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CCsJOC(O))"""),
)

species(
    label = 'CC=O(606)',
    structure = SMILES('CC=O'),
    E0 = (-177.906,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1427.17,1427.17,1427.17,1427.17,3755.47],'cm^-1')),
        HinderedRotor(inertia=(0.717734,'amu*angstrom^2'), symmetry=1, barrier=(16.5021,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.70079,0.000387835,3.86929e-05,-4.52447e-08,1.58859e-11,-21380.9,9.13562], Tmin=(100,'K'), Tmax=(984.198,'K')), NASAPolynomial(coeffs=[4.58889,0.0128894,-4.91502e-06,9.26508e-10,-6.71011e-14,-22336,0.901072], Tmin=(984.198,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-177.906,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH)"""),
)

species(
    label = 'C#C[CH2](17441)',
    structure = SMILES('C#C[CH2]'),
    E0 = (328.481,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2175,525,1131.03,1132.16,1135.9],'cm^-1')),
        HinderedRotor(inertia=(0.154206,'amu*angstrom^2'), symmetry=1, barrier=(3.5455,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (39.0559,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2095.25,'J/mol'), sigma=(4.76,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.32026,0.0108736,8.62061e-06,-1.82973e-08,7.68649e-12,39535.3,8.27851], Tmin=(100,'K'), Tmax=(960.555,'K')), NASAPolynomial(coeffs=[6.38511,0.00814486,-2.78734e-06,4.95348e-10,-3.50148e-14,38483.6,-8.79383], Tmin=(960.555,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.481,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Propargyl)"""),
)

species(
    label = 'C=[C]C1OC1C(19154)',
    structure = SMILES('C=[C]C1OC1C'),
    E0 = (201.654,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.79735,0.0365322,1.97243e-05,-6.02058e-08,2.96649e-11,24344,19.9767], Tmin=(100,'K'), Tmax=(876.736,'K')), NASAPolynomial(coeffs=[13.7586,0.0155938,-1.9956e-06,6.56616e-11,1.67413e-15,20954,-43.528], Tmin=(876.736,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(201.654,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Ethylene_oxide) + radical(Cds_S)"""),
)

species(
    label = 'H(8)',
    structure = SMILES('[H]'),
    E0 = (211.805,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25474.2,-0.444973], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'C=C=COC=C(13827)',
    structure = SMILES('C=C=COC=C'),
    E0 = (110.393,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2995,3025,975,1000,1300,1375,400,500,1630,1680,540,610,2055,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.24299,'amu*angstrom^2'), symmetry=1, barrier=(28.5788,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.23374,'amu*angstrom^2'), symmetry=1, barrier=(28.366,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.39309,0.0450453,-6.62696e-06,-3.14086e-08,1.75091e-11,13382.2,21.2559], Tmin=(100,'K'), Tmax=(943.935,'K')), NASAPolynomial(coeffs=[16.3015,0.0124254,-3.3469e-06,5.68028e-10,-4.24378e-14,9206.44,-57.0192], Tmin=(943.935,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(110.393,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = '[CH2]COC=C=C(12944)',
    structure = SMILES('[CH2]COC=C=C'),
    E0 = (166.661,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3000,3100,440,815,1455,1000,540,610,2055,3010,987.5,1337.5,450,1655,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.0475,'amu*angstrom^2'), symmetry=1, barrier=(24.0841,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.04878,'amu*angstrom^2'), symmetry=1, barrier=(24.1136,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.04878,'amu*angstrom^2'), symmetry=1, barrier=(24.1134,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.778519,0.0581808,-2.70161e-05,-1.85387e-08,1.47544e-11,20172.3,21.74], Tmin=(100,'K'), Tmax=(935.948,'K')), NASAPolynomial(coeffs=[19.3054,0.0109166,-2.4163e-06,3.71519e-10,-2.81316e-14,15306.4,-73.8826], Tmin=(935.948,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(166.661,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CJCO)"""),
)

species(
    label = '[CH2]C#COCC(21193)',
    structure = SMILES('[CH2]C#COCC'),
    E0 = (138.046,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.15966,0.0512474,-1.8986e-05,-1.71302e-08,1.15323e-11,16715.3,20.8124], Tmin=(100,'K'), Tmax=(976.374,'K')), NASAPolynomial(coeffs=[15.8571,0.016896,-5.94182e-06,1.09074e-09,-7.91016e-14,12612.7,-56.0552], Tmin=(976.374,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(138.046,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtOs) + radical(Propargyl)"""),
)

species(
    label = '[CH]=C=COCC(19121)',
    structure = SMILES('[CH]=C=COCC'),
    E0 = (109.548,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.944216,0.0539607,-1.49561e-05,-3.24468e-08,2.06035e-11,13298,21.1393], Tmin=(100,'K'), Tmax=(911.35,'K')), NASAPolynomial(coeffs=[18.994,0.0101418,-1.10482e-06,4.65704e-11,-3.07919e-15,8537.86,-72.3312], Tmin=(911.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(109.548,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ)"""),
)

species(
    label = 'C[CH][O](605)',
    structure = SMILES('C[CH][O]'),
    E0 = (149.432,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,2066.51],'cm^-1')),
        HinderedRotor(inertia=(0.362113,'amu*angstrom^2'), symmetry=1, barrier=(8.32568,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.20363,0.021847,-3.14755e-05,3.43227e-08,-1.42322e-11,17997,11.0861], Tmin=(100,'K'), Tmax=(846.374,'K')), NASAPolynomial(coeffs=[1.2024,0.020386,-9.53523e-06,1.79858e-09,-1.23081e-13,18726.8,22.7175], Tmin=(846.374,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(149.432,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOH) + radical(CCOJ)"""),
)

species(
    label = 'C=[C][CH]OC=C(13822)',
    structure = SMILES('C=[C][CH]OC=C'),
    E0 = (272.833,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,369.492,369.504,369.512,369.558],'cm^-1')),
        HinderedRotor(inertia=(0.242883,'amu*angstrom^2'), symmetry=1, barrier=(23.5228,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.243039,'amu*angstrom^2'), symmetry=1, barrier=(23.5249,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.23563,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.40073,0.0465985,-1.51553e-05,-1.87069e-08,1.18486e-11,32917.3,22.5244], Tmin=(100,'K'), Tmax=(968.143,'K')), NASAPolynomial(coeffs=[14.9766,0.0153447,-5.2128e-06,9.44619e-10,-6.84544e-14,29124.7,-48.5431], Tmin=(968.143,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(272.833,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(C=CCJ(O)C)"""),
)

species(
    label = '[CH2]C#CO[CH]C(19146)',
    structure = SMILES('[CH2]C#CO[CH]C'),
    E0 = (318.502,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2100,2250,500,550,3025,407.5,1350,352.5,295.14,295.161,295.33],'cm^-1')),
        HinderedRotor(inertia=(0.373386,'amu*angstrom^2'), symmetry=1, barrier=(23.0985,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.373402,'amu*angstrom^2'), symmetry=1, barrier=(23.097,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.374329,'amu*angstrom^2'), symmetry=1, barrier=(23.0987,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.373329,'amu*angstrom^2'), symmetry=1, barrier=(23.0969,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.876155,0.0580602,-3.74654e-05,-4.27505e-09,8.99998e-12,38429.1,21.2755], Tmin=(100,'K'), Tmax=(943.339,'K')), NASAPolynomial(coeffs=[18.3979,0.00991838,-2.50411e-06,4.0872e-10,-3.04463e-14,33959.6,-68.4031], Tmin=(943.339,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.502,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtOs) + radical(CCsJOCs) + radical(Propargyl)"""),
)

species(
    label = '[CH]=C=CO[CH]C(19117)',
    structure = SMILES('[CH]=C=CO[CH]C'),
    E0 = (303.476,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,540,610,2055,3010,987.5,1337.5,450,1655,3025,407.5,1350,352.5,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.12591,'amu*angstrom^2'), symmetry=1, barrier=(25.8868,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.12676,'amu*angstrom^2'), symmetry=1, barrier=(25.9065,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.12744,'amu*angstrom^2'), symmetry=1, barrier=(25.922,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.399911,0.0747907,-8.15405e-05,4.15088e-08,-7.72286e-12,36677,25.4427], Tmin=(100,'K'), Tmax=(1564.34,'K')), NASAPolynomial(coeffs=[21.208,0.00361349,1.98028e-06,-5.92768e-10,4.55074e-14,31865.3,-82.2433], Tmin=(1564.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(303.476,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CCsJOC(O)) + radical(C=C=CJ)"""),
)

species(
    label = '[CH2]C1=COC1C(19152)',
    structure = SMILES('[CH2]C1=COC1C'),
    E0 = (74.9473,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.49188,0.0260956,8.41183e-05,-1.4565e-07,6.26057e-11,9131.29,17.8171], Tmin=(100,'K'), Tmax=(926.945,'K')), NASAPolynomial(coeffs=[24.6451,0.000993557,3.67982e-06,-7.31521e-10,3.85499e-14,1624.99,-109.464], Tmin=(926.945,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(74.9473,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + ring(Cyclobutene) + radical(Allyl_P)"""),
)

species(
    label = 'CC1C[C]=CO1(21194)',
    structure = SMILES('CC1C[C]=CO1'),
    E0 = (72.8949,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.0956,0.0200626,7.6889e-05,-1.25991e-07,5.40671e-11,8856.25,14.8565], Tmin=(100,'K'), Tmax=(904.481,'K')), NASAPolynomial(coeffs=[17.7575,0.00809486,1.71656e-06,-5.47102e-10,3.6081e-14,3679.44,-72.0864], Tmin=(904.481,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(72.8949,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(303.478,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(2,3-Dihydrofuran) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C=[C]O[CH]C(19147)',
    structure = SMILES('[CH2]C=[C]O[CH]C'),
    E0 = (363.638,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,1685,370,3025,407.5,1350,352.5,333.889,333.89,333.89],'cm^-1')),
        HinderedRotor(inertia=(0.231397,'amu*angstrom^2'), symmetry=1, barrier=(18.3059,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.231396,'amu*angstrom^2'), symmetry=1, barrier=(18.3058,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.231395,'amu*angstrom^2'), symmetry=1, barrier=(18.3059,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.231395,'amu*angstrom^2'), symmetry=1, barrier=(18.3059,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.727185,0.0620823,-4.3656e-05,2.15994e-09,6.54189e-12,43862.4,25.1197], Tmin=(100,'K'), Tmax=(948.026,'K')), NASAPolynomial(coeffs=[17.9887,0.0130712,-3.79799e-06,6.34763e-10,-4.5052e-14,39519.1,-62.8814], Tmin=(948.026,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(363.638,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(Allyl_P) + radical(C=CJO)"""),
)

species(
    label = '[CH]C=CO[CH]C(19118)',
    structure = SMILES('[CH]C=CO[CH]C'),
    E0 = (343.079,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.526922,0.0626299,-2.45331e-05,-2.43838e-08,1.72493e-11,41400.6,23.5383], Tmin=(100,'K'), Tmax=(934.822,'K')), NASAPolynomial(coeffs=[19.7039,0.015217,-4.04336e-06,6.46669e-10,-4.62599e-14,36301.4,-75.7834], Tmin=(934.822,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(343.079,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]C(32)',
    structure = SMILES('[CH]C'),
    E0 = (351.472,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,431.535,1804.51],'cm^-1')),
        HinderedRotor(inertia=(0.000906356,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.73285,-0.000244773,3.59198e-05,-4.44289e-08,1.65887e-11,42287.5,7.078], Tmin=(100,'K'), Tmax=(940.479,'K')), NASAPolynomial(coeffs=[5.42969,0.0081677,-2.4253e-06,4.22642e-10,-3.09417e-14,41277.1,-4.6789], Tmin=(940.479,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(351.472,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJ2_triplet)"""),
)

species(
    label = 'C=C=C[O](12570)',
    structure = SMILES('C=C=C[O]'),
    E0 = (115.398,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,540,610,2055,180],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (55.0553,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.73497,0.0165704,2.41315e-05,-5.11524e-08,2.31238e-11,13935.2,12.0298], Tmin=(100,'K'), Tmax=(921.695,'K')), NASAPolynomial(coeffs=[12.9299,0.00148105,1.24089e-06,-2.76514e-10,1.55495e-14,10817.5,-43.0414], Tmin=(921.695,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(115.398,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(157.975,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=COJ)"""),
)

species(
    label = '[CH3](11)',
    structure = SMILES('[CH3]'),
    E0 = (135.382,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([570.572,1408.13,1408.49,4000,4000,4000],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.91547,0.00184154,3.48742e-06,-3.32748e-09,8.49957e-13,16285.6,0.351741], Tmin=(100,'K'), Tmax=(1337.63,'K')), NASAPolynomial(coeffs=[3.54146,0.00476787,-1.82148e-06,3.28877e-10,-2.22546e-14,16224,1.66035], Tmin=(1337.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(135.382,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), comment="""Thermo library: primaryThermoLibrary + radical(CH3)"""),
)

species(
    label = '[CH]OC=C=C(21195)',
    structure = SMILES('[CH]OC=C=C'),
    E0 = (453.608,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,540,610,2055,317.975,317.975,317.975,317.975,317.975],'cm^-1')),
        HinderedRotor(inertia=(0.256205,'amu*angstrom^2'), symmetry=1, barrier=(18.3823,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.256205,'amu*angstrom^2'), symmetry=1, barrier=(18.3823,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.074,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.57655,0.0414258,-1.4826e-05,-2.46729e-08,1.64357e-11,54654.7,16.2428], Tmin=(100,'K'), Tmax=(923.078,'K')), NASAPolynomial(coeffs=[18.2256,0.000225225,1.8392e-06,-3.91436e-10,2.35012e-14,50262.7,-69.8877], Tmin=(923.078,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(453.608,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CH2_triplet)"""),
)

species(
    label = 'C=C=CO[C]C(21196)',
    structure = SMILES('C=C=CO[C]C'),
    E0 = (416.06,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,540,610,2055,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.08942,'amu*angstrom^2'), symmetry=1, barrier=(25.0478,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.08594,'amu*angstrom^2'), symmetry=1, barrier=(24.9679,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.08622,'amu*angstrom^2'), symmetry=1, barrier=(24.9742,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.731601,0.0587697,-3.17772e-05,-1.53858e-08,1.4135e-11,50170.2,20.0069], Tmin=(100,'K'), Tmax=(937.152,'K')), NASAPolynomial(coeffs=[20.7235,0.00641439,-7.5709e-07,9.33035e-11,-1.03264e-14,44975.1,-82.8702], Tmin=(937.152,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(416.06,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CH2_triplet)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.64289,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53101,-0.000123661,-5.02999e-07,2.43531e-09,-1.40881e-12,-1046.98,2.96747], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.95258,0.0013969,-4.92632e-07,7.8601e-11,-4.60755e-15,-923.949,5.87189], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-8.64289,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'He',
    structure = SMILES('[He]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (4.0026,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(84.8076,'J/mol'), sigma=(2.576,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""He""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'Ar',
    structure = SMILES('[Ar]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ar""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (186.461,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (239.497,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (328.657,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (325.025,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (326.819,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (300.739,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (477.913,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (484.638,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (530.306,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (515.281,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (274.356,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (207.157,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (385.939,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (365.941,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (472.036,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (623.305,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (627.865,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CC=O(606)', 'C#C[CH2](17441)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CdsJ=Cdd]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C=C=CO[CH]C(17690)'],
    products = ['C=[C]C1OC1C(19154)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(8.15385e+14,'s^-1'), n=-0.537569, Ea=(90.4981,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra;radadd_intra_csHNd]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(8)', 'C=C=COC=C(13827)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(6.67e+12,'cm^3/(mol*s)'), n=0.1, Ea=(6.4601,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2816 used for Cds-HH_Cds-OsH;HJ
Exact match found for rate rule [Cds-HH_Cds-OsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['[CH2]COC=C=C(12944)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3.7e+13,'s^-1','+|-',2), n=-0.1, Ea=(158.364,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1800,'K'), comment="""From training reaction 347 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C=C=CO[CH]C(17690)'],
    products = ['[CH2]C#COCC(21193)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(3.37e+07,'s^-1'), n=1.41, Ea=(177.82,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC] for rate rule [R3H_SS_O;C_rad_out_H/NonDeC;Cd_H_out_doubleC]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C=C=CO[CH]C(17690)'],
    products = ['[CH]=C=COCC(19121)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(140247,'s^-1'), n=1.93043, Ea=(151.74,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;C_rad_out_H/NonDeC;Cd_H_out_singleH] + [R5H;C_rad_out_single;Cd_H_out_singleH] + [R5H;C_rad_out_H/NonDeC;XH_out] for rate rule [R5H;C_rad_out_H/NonDeC;Cd_H_out_singleH]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C[CH][O](605)', 'C#C[CH2](17441)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(40577.9,'m^3/(mol*s)'), n=0.702818, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_allenic;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -11.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction8',
    reactants = ['H(8)', 'C=[C][CH]OC=C(13822)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(4.34078e+06,'m^3/(mol*s)'), n=0.278577, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction9',
    reactants = ['H(8)', '[CH2]C#CO[CH]C(19146)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2.048e+13,'cm^3/(mol*s)'), n=0.206, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 44 used for Cd_allenic;H_rad
Exact match found for rate rule [Cd_allenic;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction10',
    reactants = ['H(8)', '[CH]=C=CO[CH]C(19117)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(2.048e+13,'cm^3/(mol*s)'), n=0.206, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 44 used for Cd_allenic;H_rad
Exact match found for rate rule [Cd_allenic;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction11',
    reactants = ['C=C=CO[CH]C(17690)'],
    products = ['[CH2]C1=COC1C(19152)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(5.16207e+08,'s^-1'), n=0.911389, Ea=(125.357,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra;radadd_intra_csHCs]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C=C=CO[CH]C(17690)'],
    products = ['CC1C[C]=CO1(21194)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(4.64e+06,'s^-1'), n=1.15, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_linear;doublebond_intra;radadd_intra_csHCs] for rate rule [R5_linear;doublebond_intra_CdCdd;radadd_intra_csHCs]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]C=[C]O[CH]C(19147)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(2.24409e+10,'s^-1'), n=0.34095, Ea=(22.3009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH]C=CO[CH]C(19118)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]C(32)', 'C=C=C[O](12570)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(43.5839,'m^3/(mol*s)'), n=1.88017, Ea=(5.1666,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Birad] for rate rule [O_rad/OneDe;Birad]
Euclidian distance = 1.0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH3](11)', '[CH]OC=C=C(21195)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.14854e+06,'m^3/(mol*s)'), n=0.575199, Ea=(34.3157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_methyl;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction17',
    reactants = ['H(8)', 'C=C=CO[C]C(21196)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

network(
    label = '4042',
    isomers = [
        'C=C=CO[CH]C(17690)',
    ],
    reactants = [
        ('CC=O(606)', 'C#C[CH2](17441)'),
    ],
    bathGas = {
        'N2': 0.25,
        'Ne': 0.25,
        'He': 0.25,
        'Ar': 0.25,
    },
)

pressureDependence(
    label = '4042',
    Tmin = (1200,'K'),
    Tmax = (1500,'K'),
    Tcount = 10,
    Tlist = ([1201.48,1213.22,1236.21,1269.31,1310.55,1356.92,1404.16,1447.02,1479.84,1497.7],'K'),
    Pmin = (1,'atm'),
    Pmax = (10,'atm'),
    Pcount = 10,
    Plist = ([1.02771,1.14872,1.41959,1.89986,2.67608,3.83649,5.40396,7.23219,8.93758,9.98989],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)


403af08585bd697bd71746479b34a7f9afb561a9
<mask token>

species(label='C=C=CO[CH]C(17690)', structure=SMILES('C=C=CO[CH]C'), E0=(
    148.999, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 2800,
    2850, 1350, 1500, 750, 1050, 1375, 1000, 2950, 3100, 1380, 975, 1025, 
    1650, 3010, 987.5, 1337.5, 450, 1655, 540, 610, 2055, 3025, 407.5, 1350,
    352.5, 180, 180, 180], 'cm^-1')), HinderedRotor(inertia=(1.03439,
    'amu*angstrom^2'), symmetry=1, barrier=(23.7826, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(1.0341, 'amu*angstrom^2'),
    symmetry=1, barrier=(23.776, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(1.0401, 'amu*angstrom^2'), symmetry=1, barrier=(
    23.9139, 'kJ/mol'), semiclassical=False)], spinMultiplicity=2,
    opticalIsomers=1, molecularWeight=(83.1085, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.566467, 0.0623467,
    -3.39608e-05, -1.53733e-08, 1.46613e-11, 18056.2, 21.3413], Tmin=(100,
    'K'), Tmax=(929.522, 'K')), NASAPolynomial(coeffs=[20.9831, 0.00823623,
    -1.10111e-06, 1.18781e-10, -1.06733e-14, 12802.8, -83.5072], Tmin=(
    929.522, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(148.999, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(295.164,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CCsJOC(O))'
    ))
species(label='CC=O(606)', structure=SMILES('CC=O'), E0=(-177.906, 'kJ/mol'
    ), modes=[HarmonicOscillator(frequencies=([2750, 2800, 2850, 1350, 1500,
    750, 1050, 1375, 1000, 1427.17, 1427.17, 1427.17, 1427.17, 3755.47],
    'cm^-1')), HinderedRotor(inertia=(0.717734, 'amu*angstrom^2'), symmetry
    =1, barrier=(16.5021, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(44.0526, 'amu'),
    collisionModel=TransportData(shapeIndex=2, epsilon=(3625.12, 'J/mol'),
    sigma=(3.97, 'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(0,
    'angstroms^3'), rotrelaxcollnum=2.0, comment='GRI-Mech'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    3.70079, 0.000387835, 3.86929e-05, -4.52447e-08, 1.58859e-11, -21380.9,
    9.13562], Tmin=(100, 'K'), Tmax=(984.198, 'K')), NASAPolynomial(coeffs=
    [4.58889, 0.0128894, -4.91502e-06, 9.26508e-10, -6.71011e-14, -22336, 
    0.901072], Tmin=(984.198, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(-177.906, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(153.818, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH)'
    ))
species(label='C#C[CH2](17441)', structure=SMILES('C#C[CH2]'), E0=(328.481,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3000, 3100, 440, 815,
    1455, 1000, 2175, 525, 1131.03, 1132.16, 1135.9], 'cm^-1')),
    HinderedRotor(inertia=(0.154206, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5455, 'kJ/mol'), semiclassical=False)], spinMultiplicity=2,
    opticalIsomers=1, molecularWeight=(39.0559, 'amu'), collisionModel=
    TransportData(shapeIndex=2, epsilon=(2095.25, 'J/mol'), sigma=(4.76,
    'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(0, 'angstroms^3'
    ), rotrelaxcollnum=1.0, comment='GRI-Mech'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.32026, 0.0108736, 
    8.62061e-06, -1.82973e-08, 7.68649e-12, 39535.3, 8.27851], Tmin=(100,
    'K'), Tmax=(960.555, 'K')), NASAPolynomial(coeffs=[6.38511, 0.00814486,
    -2.78734e-06, 4.95348e-10, -3.50148e-14, 38483.6, -8.79383], Tmin=(
    960.555, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(328.481, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(128.874,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Propargyl)'
    ))
species(label='C=[C]C1OC1C(19154)', structure=SMILES('C=[C]C1OC1C'), E0=(
    201.654, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(83.1085, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.79735, 0.0365322, 
    1.97243e-05, -6.02058e-08, 2.96649e-11, 24344, 19.9767], Tmin=(100, 'K'
    ), Tmax=(876.736, 'K')), NASAPolynomial(coeffs=[13.7586, 0.0155938, -
    1.9956e-06, 6.56616e-11, 1.67413e-15, 20954, -43.528], Tmin=(876.736,
    'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(
    201.654, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(299.321,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Ethylene_oxide) + radical(Cds_S)'
    ))
species(label='H(8)', structure=SMILES('[H]'), E0=(211.805, 'kJ/mol'),
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(1.00794, 'amu'),
    collisionModel=TransportData(shapeIndex=0, epsilon=(1205.6, 'J/mol'),
    sigma=(2.05, 'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(0,
    'angstroms^3'), rotrelaxcollnum=0.0, comment='GRI-Mech'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    2.5, 9.24385e-15, -1.3678e-17, 6.66185e-21, -1.00107e-24, 25474.2, -
    0.444973], Tmin=(100, 'K'), Tmax=(3459.6, 'K')), NASAPolynomial(coeffs=
    [2.5, 9.20456e-12, -3.58608e-15, 6.15199e-19, -3.92042e-23, 25474.2, -
    0.444973], Tmin=(3459.6, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(211.805, 'kJ/mol'), Cp0=(20.7862, 'J/(mol*K)'),
    CpInf=(20.7862, 'J/(mol*K)'), label='H', comment=
    'Thermo library: primaryThermoLibrary'))
species(label='C=C=COC=C(13827)', structure=SMILES('C=C=COC=C'), E0=(
    110.393, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2950, 3000,
    3050, 3100, 1330, 1430, 900, 1050, 1000, 1050, 1600, 1700, 2995, 3025, 
    975, 1000, 1300, 1375, 400, 500, 1630, 1680, 540, 610, 2055, 180, 180, 
    180], 'cm^-1')), HinderedRotor(inertia=(1.24299, 'amu*angstrom^2'),
    symmetry=1, barrier=(28.5788, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(1.23374, 'amu*angstrom^2'), symmetry=1, barrier=
    (28.366, 'kJ/mol'), semiclassical=False)], spinMultiplicity=1,
    opticalIsomers=1, molecularWeight=(82.1005, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.39309, 0.0450453, 
    -6.62696e-06, -3.14086e-08, 1.75091e-11, 13382.2, 21.2559], Tmin=(100,
    'K'), Tmax=(943.935, 'K')), NASAPolynomial(coeffs=[16.3015, 0.0124254, 
    -3.3469e-06, 5.68028e-10, -4.24378e-14, 9206.44, -57.0192], Tmin=(
    943.935, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(110.393, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(274.378,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds)'
    ))
species(label='[CH2]COC=C=C(12944)', structure=SMILES('[CH2]COC=C=C'), E0=(
    166.661, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 2850,
    1437.5, 1250, 1305, 750, 350, 2950, 3100, 1380, 975, 1025, 1650, 3000, 
    3100, 440, 815, 1455, 1000, 540, 610, 2055, 3010, 987.5, 1337.5, 450, 
    1655, 180, 180, 180], 'cm^-1')), HinderedRotor(inertia=(1.0475,
    'amu*angstrom^2'), symmetry=1, barrier=(24.0841, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(1.04878, 'amu*angstrom^2'),
    symmetry=1, barrier=(24.1136, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(1.04878, 'amu*angstrom^2'), symmetry=1, barrier=
    (24.1134, 'kJ/mol'), semiclassical=False)], spinMultiplicity=2,
    opticalIsomers=1, molecularWeight=(83.1085, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.778519, 0.0581808,
    -2.70161e-05, -1.85387e-08, 1.47544e-11, 20172.3, 21.74], Tmin=(100,
    'K'), Tmax=(935.948, 'K')), NASAPolynomial(coeffs=[19.3054, 0.0109166, 
    -2.4163e-06, 3.71519e-10, -2.81316e-14, 15306.4, -73.8826], Tmin=(
    935.948, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(166.661, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(295.164,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CJCO)'
    ))
species(label='[CH2]C#COCC(21193)', structure=SMILES('[CH2]C#COCC'), E0=(
    138.046, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(83.1085, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.15966, 0.0512474, -
    1.8986e-05, -1.71302e-08, 1.15323e-11, 16715.3, 20.8124], Tmin=(100,
    'K'), Tmax=(976.374, 'K')), NASAPolynomial(coeffs=[15.8571, 0.016896, -
    5.94182e-06, 1.09074e-09, -7.91016e-14, 12612.7, -56.0552], Tmin=(
    976.374, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(138.046, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(291.007,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtOs) + radical(Propargyl)'
    ))
species(label='[CH]=C=COCC(19121)', structure=SMILES('[CH]=C=COCC'), E0=(
    109.548, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(83.1085, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.944216, 0.0539607, -
    1.49561e-05, -3.24468e-08, 2.06035e-11, 13298, 21.1393], Tmin=(100, 'K'
    ), Tmax=(911.35, 'K')), NASAPolynomial(coeffs=[18.994, 0.0101418, -
    1.10482e-06, 4.65704e-11, -3.07919e-15, 8537.86, -72.3312], Tmin=(
    911.35, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0
    =(109.548, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(295.164,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ)'
    ))
species(label='C[CH][O](605)', structure=SMILES('C[CH][O]'), E0=(149.432,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 2800, 2850, 
    1350, 1500, 750, 1050, 1375, 1000, 3025, 407.5, 1350, 352.5, 2066.51],
    'cm^-1')), HinderedRotor(inertia=(0.362113, 'amu*angstrom^2'), symmetry
    =1, barrier=(8.32568, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=3, opticalIsomers=1, molecularWeight=(44.0526, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    3.20363, 0.021847, -3.14755e-05, 3.43227e-08, -1.42322e-11, 17997, 
    11.0861], Tmin=(100, 'K'), Tmax=(846.374, 'K')), NASAPolynomial(coeffs=
    [1.2024, 0.020386, -9.53523e-06, 1.79858e-09, -1.23081e-13, 18726.8, 
    22.7175], Tmin=(846.374, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(149.432, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(153.818, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOH) + radical(CCOJ)'
    ))
species(label='C=[C][CH]OC=C(13822)', structure=SMILES('C=[C][CH]OC=C'), E0
    =(272.833, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([1685, 370,
    3025, 407.5, 1350, 352.5, 3010, 987.5, 1337.5, 450, 1655, 2950, 3000, 
    3050, 3100, 1330, 1430, 900, 1050, 1000, 1050, 1600, 1700, 369.492, 
    369.504, 369.512, 369.558], 'cm^-1')), HinderedRotor(inertia=(0.242883,
    'amu*angstrom^2'), symmetry=1, barrier=(23.5228, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.243039, 'amu*angstrom^2'
    ), symmetry=1, barrier=(23.5249, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(1.23563, 'amu*angstrom^2'), symmetry=1, barrier=
    (119.627, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(82.1005, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.40073, 0.0465985, 
    -1.51553e-05, -1.87069e-08, 1.18486e-11, 32917.3, 22.5244], Tmin=(100,
    'K'), Tmax=(968.143, 'K')), NASAPolynomial(coeffs=[14.9766, 0.0153447, 
    -5.2128e-06, 9.44619e-10, -6.84544e-14, 29124.7, -48.5431], Tmin=(
    968.143, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(272.833, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(270.22,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(C=CCJ(O)C)'
    ))
species(label='[CH2]C#CO[CH]C(19146)', structure=SMILES('[CH2]C#CO[CH]C'),
    E0=(318.502, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 
    2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 3000, 3100, 440, 815, 
    1455, 1000, 2100, 2250, 500, 550, 3025, 407.5, 1350, 352.5, 295.14, 
    295.161, 295.33], 'cm^-1')), HinderedRotor(inertia=(0.373386,
    'amu*angstrom^2'), symmetry=1, barrier=(23.0985, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.373402, 'amu*angstrom^2'
    ), symmetry=1, barrier=(23.097, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.374329, 'amu*angstrom^2'), symmetry=1, barrier
    =(23.0987, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.373329, 'amu*angstrom^2'), symmetry=1, barrier=(23.0969, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(82.1005, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.876155, 0.0580602, -
    3.74654e-05, -4.27505e-09, 8.99998e-12, 38429.1, 21.2755], Tmin=(100,
    'K'), Tmax=(943.339, 'K')), NASAPolynomial(coeffs=[18.3979, 0.00991838,
    -2.50411e-06, 4.0872e-10, -3.04463e-14, 33959.6, -68.4031], Tmin=(
    943.339, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(318.502, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(266.063,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtOs) + radical(CCsJOCs) + radical(Propargyl)'
    ))
species(label='[CH]=C=CO[CH]C(19117)', structure=SMILES('[CH]=C=CO[CH]C'),
    E0=(303.476, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3120, 
    650, 792.5, 1650, 2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 
    540, 610, 2055, 3010, 987.5, 1337.5, 450, 1655, 3025, 407.5, 1350, 
    352.5, 180, 180], 'cm^-1')), HinderedRotor(inertia=(1.12591,
    'amu*angstrom^2'), symmetry=1, barrier=(25.8868, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(1.12676, 'amu*angstrom^2'),
    symmetry=1, barrier=(25.9065, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(1.12744, 'amu*angstrom^2'), symmetry=1, barrier=
    (25.922, 'kJ/mol'), semiclassical=False)], spinMultiplicity=3,
    opticalIsomers=1, molecularWeight=(82.1005, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.399911, 0.0747907,
    -8.15405e-05, 4.15088e-08, -7.72286e-12, 36677, 25.4427], Tmin=(100,
    'K'), Tmax=(1564.34, 'K')), NASAPolynomial(coeffs=[21.208, 0.00361349, 
    1.98028e-06, -5.92768e-10, 4.55074e-14, 31865.3, -82.2433], Tmin=(
    1564.34, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(303.476, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(270.22,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CCsJOC(O)) + radical(C=C=CJ)'
    ))
species(label='[CH2]C1=COC1C(19152)', structure=SMILES('[CH2]C1=COC1C'), E0
    =(74.9473, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(83.1085, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.49188, 0.0260956, 
    8.41183e-05, -1.4565e-07, 6.26057e-11, 9131.29, 17.8171], Tmin=(100,
    'K'), Tmax=(926.945, 'K')), NASAPolynomial(coeffs=[24.6451, 0.000993557,
    3.67982e-06, -7.31521e-10, 3.85499e-14, 1624.99, -109.464], Tmin=(
    926.945, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(74.9473, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(299.321,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + ring(Cyclobutene) + radical(Allyl_P)'
    ))
species(label='CC1C[C]=CO1(21194)', structure=SMILES('CC1C[C]=CO1'), E0=(
    72.8949, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(83.1085, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.0956, 0.0200626, 
    7.6889e-05, -1.25991e-07, 5.40671e-11, 8856.25, 14.8565], Tmin=(100,
    'K'), Tmax=(904.481, 'K')), NASAPolynomial(coeffs=[17.7575, 0.00809486,
    1.71656e-06, -5.47102e-10, 3.6081e-14, 3679.44, -72.0864], Tmin=(
    904.481, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(72.8949, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(303.478,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(2,3-Dihydrofuran) + radical(Cds_S)'
    ))
species(label='[CH2]C=[C]O[CH]C(19147)', structure=SMILES(
    '[CH2]C=[C]O[CH]C'), E0=(363.638, 'kJ/mol'), modes=[HarmonicOscillator(
    frequencies=([3000, 3100, 440, 815, 1455, 1000, 2750, 2800, 2850, 1350,
    1500, 750, 1050, 1375, 1000, 3010, 987.5, 1337.5, 450, 1655, 1685, 370,
    3025, 407.5, 1350, 352.5, 333.889, 333.89, 333.89], 'cm^-1')),
    HinderedRotor(inertia=(0.231397, 'amu*angstrom^2'), symmetry=1, barrier
    =(18.3059, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.231396, 'amu*angstrom^2'), symmetry=1, barrier=(18.3058, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.231395, 'amu*angstrom^2'
    ), symmetry=1, barrier=(18.3059, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.231395, 'amu*angstrom^2'), symmetry=1, barrier
    =(18.3059, 'kJ/mol'), semiclassical=False)], spinMultiplicity=4,
    opticalIsomers=1, molecularWeight=(83.1085, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.727185, 0.0620823,
    -4.3656e-05, 2.15994e-09, 6.54189e-12, 43862.4, 25.1197], Tmin=(100,
    'K'), Tmax=(948.026, 'K')), NASAPolynomial(coeffs=[17.9887, 0.0130712, 
    -3.79799e-06, 6.34763e-10, -4.5052e-14, 39519.1, -62.8814], Tmin=(
    948.026, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(363.638, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(291.007,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(Allyl_P) + radical(C=CJO)'
    ))
species(label='[CH]C=CO[CH]C(19118)', structure=SMILES('[CH]C=CO[CH]C'), E0
    =(343.079, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 
    2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 2995, 3025, 975, 1000, 
    1300, 1375, 400, 500, 1630, 1680, 3025, 407.5, 1350, 352.5, 200, 800, 
    1000, 1200, 1400, 1600], 'cm^-1')), HinderedRotor(inertia=(0.156089,
    'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5888, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.156089, 'amu*angstrom^2'), symmetry=1, barrier=(3.5888, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=4, opticalIsomers=1,
    molecularWeight=(83.1085, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.526922, 0.0626299, -
    2.45331e-05, -2.43838e-08, 1.72493e-11, 41400.6, 23.5383], Tmin=(100,
    'K'), Tmax=(934.822, 'K')), NASAPolynomial(coeffs=[19.7039, 0.015217, -
    4.04336e-06, 6.46669e-10, -4.62599e-14, 36301.4, -75.7834], Tmin=(
    934.822, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(343.079, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(291.007,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(AllylJ2_triplet)'
    ))
species(label='[CH]C(32)', structure=SMILES('[CH]C'), E0=(351.472, 'kJ/mol'
    ), modes=[HarmonicOscillator(frequencies=([2750, 2800, 2850, 1350, 1500,
    750, 1050, 1375, 1000, 431.535, 1804.51], 'cm^-1')), HinderedRotor(
    inertia=(0.000906356, 'amu*angstrom^2'), symmetry=1, barrier=(0.119627,
    'kJ/mol'), semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(28.0532, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.73285, -0.000244773, 
    3.59198e-05, -4.44289e-08, 1.65887e-11, 42287.5, 7.078], Tmin=(100, 'K'
    ), Tmax=(940.479, 'K')), NASAPolynomial(coeffs=[5.42969, 0.0081677, -
    2.4253e-06, 4.22642e-10, -3.09417e-14, 41277.1, -4.6789], Tmin=(940.479,
    'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(
    351.472, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(128.874,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJ2_triplet)'
    ))
species(label='C=C=C[O](12570)', structure=SMILES('C=C=C[O]'), E0=(115.398,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2950, 3100, 1380, 
    975, 1025, 1650, 3010, 987.5, 1337.5, 450, 1655, 540, 610, 2055, 180],
    'cm^-1'))], spinMultiplicity=2, opticalIsomers=1, molecularWeight=(
    55.0553, 'amu'), energyTransferModel=SingleExponentialDown(alpha0=(
    3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85), thermo=NASA(polynomials=[
    NASAPolynomial(coeffs=[2.73497, 0.0165704, 2.41315e-05, -5.11524e-08, 
    2.31238e-11, 13935.2, 12.0298], Tmin=(100, 'K'), Tmax=(921.695, 'K')),
    NASAPolynomial(coeffs=[12.9299, 0.00148105, 1.24089e-06, -2.76514e-10, 
    1.55495e-14, 10817.5, -43.0414], Tmin=(921.695, 'K'), Tmax=(5000, 'K'))
    ], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(115.398, 'kJ/mol'), Cp0=(
    33.2579, 'J/(mol*K)'), CpInf=(157.975, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=COJ)'
    ))
species(label='[CH3](11)', structure=SMILES('[CH3]'), E0=(135.382, 'kJ/mol'
    ), modes=[HarmonicOscillator(frequencies=([570.572, 1408.13, 1408.49, 
    4000, 4000, 4000], 'cm^-1'))], spinMultiplicity=2, opticalIsomers=1,
    molecularWeight=(15.0345, 'amu'), collisionModel=TransportData(
    shapeIndex=2, epsilon=(1197.29, 'J/mol'), sigma=(3.8, 'angstroms'),
    dipoleMoment=(0, 'C*m'), polarizability=(0, 'angstroms^3'),
    rotrelaxcollnum=0.0, comment='GRI-Mech'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.91547, 0.00184154, 
    3.48742e-06, -3.32748e-09, 8.49957e-13, 16285.6, 0.351741], Tmin=(100,
    'K'), Tmax=(1337.63, 'K')), NASAPolynomial(coeffs=[3.54146, 0.00476787,
    -1.82148e-06, 3.28877e-10, -2.22546e-14, 16224, 1.66035], Tmin=(1337.63,
    'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(
    135.382, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(108.088,
    'J/(mol*K)'), comment=
    'Thermo library: primaryThermoLibrary + radical(CH3)'))
species(label='[CH]OC=C=C(21195)', structure=SMILES('[CH]OC=C=C'), E0=(
    453.608, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2950, 3100,
    1380, 975, 1025, 1650, 3010, 987.5, 1337.5, 450, 1655, 540, 610, 2055, 
    317.975, 317.975, 317.975, 317.975, 317.975], 'cm^-1')), HinderedRotor(
    inertia=(0.256205, 'amu*angstrom^2'), symmetry=1, barrier=(18.3823,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.256205,
    'amu*angstrom^2'), symmetry=1, barrier=(18.3823, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(68.074, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.57655, 0.0414258, -
    1.4826e-05, -2.46729e-08, 1.64357e-11, 54654.7, 16.2428], Tmin=(100,
    'K'), Tmax=(923.078, 'K')), NASAPolynomial(coeffs=[18.2256, 0.000225225,
    1.8392e-06, -3.91436e-10, 2.35012e-14, 50262.7, -69.8877], Tmin=(
    923.078, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(453.608, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(199.547,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CH2_triplet)'
    ))
species(label='C=C=CO[C]C(21196)', structure=SMILES('C=C=CO[C]C'), E0=(
    416.06, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 2800, 
    2850, 1350, 1500, 750, 1050, 1375, 1000, 540, 610, 2055, 3010, 987.5, 
    1337.5, 450, 1655, 2950, 3100, 1380, 975, 1025, 1650, 180, 180, 180, 
    180], 'cm^-1')), HinderedRotor(inertia=(1.08942, 'amu*angstrom^2'),
    symmetry=1, barrier=(25.0478, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(1.08594, 'amu*angstrom^2'), symmetry=1, barrier=
    (24.9679, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    1.08622, 'amu*angstrom^2'), symmetry=1, barrier=(24.9742, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(82.1005, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.731601, 0.0587697, -
    3.17772e-05, -1.53858e-08, 1.4135e-11, 50170.2, 20.0069], Tmin=(100,
    'K'), Tmax=(937.152, 'K')), NASAPolynomial(coeffs=[20.7235, 0.00641439,
    -7.5709e-07, 9.33035e-11, -1.03264e-14, 44975.1, -82.8702], Tmin=(
    937.152, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(416.06, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(270.22,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CH2_triplet)'
    ))
species(label='N2', structure=SMILES('N#N'), E0=(-8.64289, 'kJ/mol'),
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(28.0135, 'amu'),
    collisionModel=TransportData(shapeIndex=1, epsilon=(810.913, 'J/mol'),
    sigma=(3.621, 'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(
    1.76, 'angstroms^3'), rotrelaxcollnum=4.0, comment='GRI-Mech'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    3.53101, -0.000123661, -5.02999e-07, 2.43531e-09, -1.40881e-12, -
    1046.98, 2.96747], Tmin=(200, 'K'), Tmax=(1000, 'K')), NASAPolynomial(
    coeffs=[2.95258, 0.0013969, -4.92632e-07, 7.8601e-11, -4.60755e-15, -
    923.949, 5.87189], Tmin=(1000, 'K'), Tmax=(6000, 'K'))], Tmin=(200, 'K'
    ), Tmax=(6000, 'K'), E0=(-8.64289, 'kJ/mol'), Cp0=(29.1007, 'J/(mol*K)'
    ), CpInf=(37.4151, 'J/(mol*K)'), label='N2', comment=
    'Thermo library: primaryThermoLibrary'))
species(label='Ne', structure=SMILES('[Ne]'), E0=(-6.19738, 'kJ/mol'),
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(20.1797, 'amu'),
    collisionModel=TransportData(shapeIndex=0, epsilon=(1235.53, 'J/mol'),
    sigma=(3.758e-10, 'm'), dipoleMoment=(0, 'C*m'), polarizability=(0,
    'angstroms^3'), rotrelaxcollnum=0, comment=
    'Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!'
    ), energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'),
    T0=(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=
    [2.5, 0, 0, 0, 0, -745.375, 3.35532], Tmin=(200, 'K'), Tmax=(1000, 'K')
    ), NASAPolynomial(coeffs=[2.5, 0, 0, 0, 0, -745.375, 3.35532], Tmin=(
    1000, 'K'), Tmax=(6000, 'K'))], Tmin=(200, 'K'), Tmax=(6000, 'K'), E0=(
    -6.19738, 'kJ/mol'), Cp0=(20.7862, 'J/(mol*K)'), CpInf=(20.7862,
    'J/(mol*K)'), label='Ne', comment='Thermo library: primaryThermoLibrary'))
species(label='He', structure=SMILES('[He]'), E0=(-6.19738, 'kJ/mol'),
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(4.0026, 'amu'),
    collisionModel=TransportData(shapeIndex=0, epsilon=(84.8076, 'J/mol'),
    sigma=(2.576, 'angstroms'), dipoleMoment=(0, 'De'), polarizability=(0,
    'angstroms^3'), rotrelaxcollnum=0.0, comment='NOx2018'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    2.5, 0, 0, 0, 0, -745.375, 0.928724], Tmin=(200, 'K'), Tmax=(1000, 'K')
    ), NASAPolynomial(coeffs=[2.5, 0, 0, 0, 0, -745.375, 0.928724], Tmin=(
    1000, 'K'), Tmax=(6000, 'K'))], Tmin=(200, 'K'), Tmax=(6000, 'K'), E0=(
    -6.19738, 'kJ/mol'), Cp0=(20.7862, 'J/(mol*K)'), CpInf=(20.7862,
    'J/(mol*K)'), label='He', comment='Thermo library: primaryThermoLibrary'))
species(label='Ar', structure=SMILES('[Ar]'), E0=(-6.19738, 'kJ/mol'),
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(39.348, 'amu'),
    collisionModel=TransportData(shapeIndex=0, epsilon=(1134.93, 'J/mol'),
    sigma=(3.33, 'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(0,
    'angstroms^3'), rotrelaxcollnum=0.0, comment='GRI-Mech'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    2.5, 0, 0, 0, 0, -745.375, 4.37967], Tmin=(200, 'K'), Tmax=(1000, 'K')),
    NASAPolynomial(coeffs=[2.5, 0, 0, 0, 0, -745.375, 4.37967], Tmin=(1000,
    'K'), Tmax=(6000, 'K'))], Tmin=(200, 'K'), Tmax=(6000, 'K'), E0=(-
    6.19738, 'kJ/mol'), Cp0=(20.7862, 'J/(mol*K)'), CpInf=(20.7862,
    'J/(mol*K)'), label='Ar', comment='Thermo library: primaryThermoLibrary'))
transitionState(label='TS1', E0=(186.461, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS2', E0=(239.497, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS3', E0=(328.657, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS4', E0=(325.025, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS5', E0=(326.819, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS6', E0=(300.739, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS7', E0=(477.913, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS8', E0=(484.638, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS9', E0=(530.306, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS10', E0=(515.281, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS11', E0=(274.356, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS12', E0=(207.157, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS13', E0=(385.939, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS14', E0=(365.941, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS15', E0=(472.036, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS16', E0=(623.305, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS17', E0=(627.865, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
reaction(label='reaction1', reactants=['CC=O(606)', 'C#C[CH2](17441)'],
    products=['C=C=CO[CH]C(17690)'], transitionState='TS1', kinetics=
    Arrhenius(A=(4000000000.0, 'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,
    'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K'), comment=
    """Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CdsJ=Cdd]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction2', reactants=['C=C=CO[CH]C(17690)'], products=[
    'C=[C]C1OC1C(19154)'], transitionState='TS2', kinetics=Arrhenius(A=(
    815385000000000.0, 's^-1'), n=-0.537569, Ea=(90.4981, 'kJ/mol'), T0=(1,
    'K'), Tmin=(303.03, 'K'), Tmax=(2000, 'K'), comment=
    """Estimated using an average for rate rule [R4_S_D;doublebond_intra;radadd_intra_csHNd]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""
    ))
reaction(label='reaction3', reactants=['H(8)', 'C=C=COC=C(13827)'],
    products=['C=C=CO[CH]C(17690)'], transitionState='TS3', kinetics=
    Arrhenius(A=(6670000000000.0, 'cm^3/(mol*s)'), n=0.1, Ea=(6.4601,
    'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K'), comment=
    """From training reaction 2816 used for Cds-HH_Cds-OsH;HJ
Exact match found for rate rule [Cds-HH_Cds-OsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction4', reactants=['[CH2]COC=C=C(12944)'], products=[
    'C=C=CO[CH]C(17690)'], transitionState='TS4', kinetics=Arrhenius(A=(
    37000000000000.0, 's^-1', '+|-', 2), n=-0.1, Ea=(158.364, 'kJ/mol'), T0
    =(1, 'K'), Tmin=(700, 'K'), Tmax=(1800, 'K'), comment=
    """From training reaction 347 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""
    ))
reaction(label='reaction5', reactants=['C=C=CO[CH]C(17690)'], products=[
    '[CH2]C#COCC(21193)'], transitionState='TS5', kinetics=Arrhenius(A=(
    33700000.0, 's^-1'), n=1.41, Ea=(177.82, 'kJ/mol'), T0=(1, 'K'), Tmin=(
    300, 'K'), Tmax=(1500, 'K'), comment=
    """Estimated using template [R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC] for rate rule [R3H_SS_O;C_rad_out_H/NonDeC;Cd_H_out_doubleC]
Euclidian distance = 1.0
family: intra_H_migration"""
    ))
reaction(label='reaction6', reactants=['C=C=CO[CH]C(17690)'], products=[
    '[CH]=C=COCC(19121)'], transitionState='TS6', kinetics=Arrhenius(A=(
    140247, 's^-1'), n=1.93043, Ea=(151.74, 'kJ/mol'), T0=(1, 'K'), comment
    =
    """Estimated using average of templates [RnH;C_rad_out_H/NonDeC;Cd_H_out_singleH] + [R5H;C_rad_out_single;Cd_H_out_singleH] + [R5H;C_rad_out_H/NonDeC;XH_out] for rate rule [R5H;C_rad_out_H/NonDeC;Cd_H_out_singleH]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""
    ))
reaction(label='reaction7', reactants=['C[CH][O](605)', 'C#C[CH2](17441)'],
    products=['C=C=CO[CH]C(17690)'], transitionState='TS7', kinetics=
    Arrhenius(A=(40577.9, 'm^3/(mol*s)'), n=0.702818, Ea=(0, 'kJ/mol'), T0=
    (1, 'K'), comment=
    """Estimated using an average for rate rule [Cd_allenic;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -11.4 to 0 kJ/mol."""
    ))
reaction(label='reaction8', reactants=['H(8)', 'C=[C][CH]OC=C(13822)'],
    products=['C=C=CO[CH]C(17690)'], transitionState='TS8', kinetics=
    Arrhenius(A=(4340780.0, 'm^3/(mol*s)'), n=0.278577, Ea=(0, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""
    ))
reaction(label='reaction9', reactants=['H(8)', '[CH2]C#CO[CH]C(19146)'],
    products=['C=C=CO[CH]C(17690)'], transitionState='TS9', kinetics=
    Arrhenius(A=(20480000000000.0, 'cm^3/(mol*s)'), n=0.206, Ea=(0,
    'kJ/mol'), T0=(1, 'K'), comment=
    """From training reaction 44 used for Cd_allenic;H_rad
Exact match found for rate rule [Cd_allenic;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""
    ))
reaction(label='reaction10', reactants=['H(8)', '[CH]=C=CO[CH]C(19117)'],
    products=['C=C=CO[CH]C(17690)'], transitionState='TS10', kinetics=
    Arrhenius(A=(20480000000000.0, 'cm^3/(mol*s)'), n=0.206, Ea=(0,
    'kJ/mol'), T0=(1, 'K'), comment=
    """From training reaction 44 used for Cd_allenic;H_rad
Exact match found for rate rule [Cd_allenic;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""
    ))
reaction(label='reaction11', reactants=['C=C=CO[CH]C(17690)'], products=[
    '[CH2]C1=COC1C(19152)'], transitionState='TS11', kinetics=Arrhenius(A=(
    516207000.0, 's^-1'), n=0.911389, Ea=(125.357, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using an average for rate rule [R4_S_D;doublebond_intra;radadd_intra_csHCs]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""
    ))
reaction(label='reaction12', reactants=['C=C=CO[CH]C(17690)'], products=[
    'CC1C[C]=CO1(21194)'], transitionState='TS12', kinetics=Arrhenius(A=(
    4640000.0, 's^-1'), n=1.15, Ea=(58.1576, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [R5_linear;doublebond_intra;radadd_intra_csHCs] for rate rule [R5_linear;doublebond_intra_CdCdd;radadd_intra_csHCs]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""
    ))
reaction(label='reaction13', reactants=['[CH2]C=[C]O[CH]C(19147)'],
    products=['C=C=CO[CH]C(17690)'], transitionState='TS13', kinetics=
    Arrhenius(A=(22440900000.0, 's^-1'), n=0.34095, Ea=(22.3009, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""
    ))
reaction(label='reaction14', reactants=['[CH]C=CO[CH]C(19118)'], products=[
    'C=C=CO[CH]C(17690)'], transitionState='TS14', kinetics=Arrhenius(A=(
    194900000000.0, 's^-1'), n=0.486, Ea=(22.8614, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
family: Intra_Disproportionation"""
    ))
reaction(label='reaction15', reactants=['[CH]C(32)', 'C=C=C[O](12570)'],
    products=['C=C=CO[CH]C(17690)'], transitionState='TS15', kinetics=
    Arrhenius(A=(43.5839, 'm^3/(mol*s)'), n=1.88017, Ea=(5.1666, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using template [O_sec_rad;Birad] for rate rule [O_rad/OneDe;Birad]
Euclidian distance = 1.0
family: Birad_R_Recombination"""
    ))
reaction(label='reaction16', reactants=['[CH3](11)', '[CH]OC=C=C(21195)'],
    products=['C=C=CO[CH]C(17690)'], transitionState='TS16', kinetics=
    Arrhenius(A=(1148540.0, 'm^3/(mol*s)'), n=0.575199, Ea=(34.3157,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using template [Y_rad;Birad] for rate rule [C_methyl;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination"""
    ))
reaction(label='reaction17', reactants=['H(8)', 'C=C=CO[C]C(21196)'],
    products=['C=C=CO[CH]C(17690)'], transitionState='TS17', kinetics=
    Arrhenius(A=(10000000.0, 'm^3/(mol*s)'), n=0, Ea=(0, 'kJ/mol'), T0=(1,
    'K'), comment=
    """Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""
    ))
network(label='4042', isomers=['C=C=CO[CH]C(17690)'], reactants=[(
    'CC=O(606)', 'C#C[CH2](17441)')], bathGas={'N2': 0.25, 'Ne': 0.25, 'He':
    0.25, 'Ar': 0.25})
pressureDependence(label='4042', Tmin=(1200, 'K'), Tmax=(1500, 'K'), Tcount
    =10, Tlist=([1201.48, 1213.22, 1236.21, 1269.31, 1310.55, 1356.92, 
    1404.16, 1447.02, 1479.84, 1497.7], 'K'), Pmin=(1, 'atm'), Pmax=(10,
    'atm'), Pcount=10, Plist=([1.02771, 1.14872, 1.41959, 1.89986, 2.67608,
    3.83649, 5.40396, 7.23219, 8.93758, 9.98989], 'bar'), maximumGrainSize=
    (0.5, 'kcal/mol'), minimumGrainCount=250, method=
    'modified strong collision', interpolationModel=('Chebyshev', 6, 4),
    activeKRotor=True, activeJRotor=True, rmgmode=True)

species(
    label = 'C=C=CO[CH]C(17690)',
    structure = SMILES('C=C=CO[CH]C'),
    E0 = (148.999,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,540,610,2055,3025,407.5,1350,352.5,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.03439,'amu*angstrom^2'), symmetry=1, barrier=(23.7826,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.0341,'amu*angstrom^2'), symmetry=1, barrier=(23.776,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.0401,'amu*angstrom^2'), symmetry=1, barrier=(23.9139,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.566467,0.0623467,-3.39608e-05,-1.53733e-08,1.46613e-11,18056.2,21.3413], Tmin=(100,'K'), Tmax=(929.522,'K')), NASAPolynomial(coeffs=[20.9831,0.00823623,-1.10111e-06,1.18781e-10,-1.06733e-14,12802.8,-83.5072], Tmin=(929.522,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(148.999,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CCsJOC(O))"""),
)

species(
    label = 'CC=O(606)',
    structure = SMILES('CC=O'),
    E0 = (-177.906,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1427.17,1427.17,1427.17,1427.17,3755.47],'cm^-1')),
        HinderedRotor(inertia=(0.717734,'amu*angstrom^2'), symmetry=1, barrier=(16.5021,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.70079,0.000387835,3.86929e-05,-4.52447e-08,1.58859e-11,-21380.9,9.13562], Tmin=(100,'K'), Tmax=(984.198,'K')), NASAPolynomial(coeffs=[4.58889,0.0128894,-4.91502e-06,9.26508e-10,-6.71011e-14,-22336,0.901072], Tmin=(984.198,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-177.906,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH)"""),
)

species(
    label = 'C#C[CH2](17441)',
    structure = SMILES('C#C[CH2]'),
    E0 = (328.481,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2175,525,1131.03,1132.16,1135.9],'cm^-1')),
        HinderedRotor(inertia=(0.154206,'amu*angstrom^2'), symmetry=1, barrier=(3.5455,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (39.0559,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2095.25,'J/mol'), sigma=(4.76,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.32026,0.0108736,8.62061e-06,-1.82973e-08,7.68649e-12,39535.3,8.27851], Tmin=(100,'K'), Tmax=(960.555,'K')), NASAPolynomial(coeffs=[6.38511,0.00814486,-2.78734e-06,4.95348e-10,-3.50148e-14,38483.6,-8.79383], Tmin=(960.555,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.481,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Propargyl)"""),
)

species(
    label = 'C=[C]C1OC1C(19154)',
    structure = SMILES('C=[C]C1OC1C'),
    E0 = (201.654,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.79735,0.0365322,1.97243e-05,-6.02058e-08,2.96649e-11,24344,19.9767], Tmin=(100,'K'), Tmax=(876.736,'K')), NASAPolynomial(coeffs=[13.7586,0.0155938,-1.9956e-06,6.56616e-11,1.67413e-15,20954,-43.528], Tmin=(876.736,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(201.654,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Ethylene_oxide) + radical(Cds_S)"""),
)

species(
    label = 'H(8)',
    structure = SMILES('[H]'),
    E0 = (211.805,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25474.2,-0.444973], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'C=C=COC=C(13827)',
    structure = SMILES('C=C=COC=C'),
    E0 = (110.393,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2995,3025,975,1000,1300,1375,400,500,1630,1680,540,610,2055,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.24299,'amu*angstrom^2'), symmetry=1, barrier=(28.5788,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.23374,'amu*angstrom^2'), symmetry=1, barrier=(28.366,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.39309,0.0450453,-6.62696e-06,-3.14086e-08,1.75091e-11,13382.2,21.2559], Tmin=(100,'K'), Tmax=(943.935,'K')), NASAPolynomial(coeffs=[16.3015,0.0124254,-3.3469e-06,5.68028e-10,-4.24378e-14,9206.44,-57.0192], Tmin=(943.935,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(110.393,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = '[CH2]COC=C=C(12944)',
    structure = SMILES('[CH2]COC=C=C'),
    E0 = (166.661,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3000,3100,440,815,1455,1000,540,610,2055,3010,987.5,1337.5,450,1655,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.0475,'amu*angstrom^2'), symmetry=1, barrier=(24.0841,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.04878,'amu*angstrom^2'), symmetry=1, barrier=(24.1136,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.04878,'amu*angstrom^2'), symmetry=1, barrier=(24.1134,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.778519,0.0581808,-2.70161e-05,-1.85387e-08,1.47544e-11,20172.3,21.74], Tmin=(100,'K'), Tmax=(935.948,'K')), NASAPolynomial(coeffs=[19.3054,0.0109166,-2.4163e-06,3.71519e-10,-2.81316e-14,15306.4,-73.8826], Tmin=(935.948,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(166.661,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CJCO)"""),
)

species(
    label = '[CH2]C#COCC(21193)',
    structure = SMILES('[CH2]C#COCC'),
    E0 = (138.046,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.15966,0.0512474,-1.8986e-05,-1.71302e-08,1.15323e-11,16715.3,20.8124], Tmin=(100,'K'), Tmax=(976.374,'K')), NASAPolynomial(coeffs=[15.8571,0.016896,-5.94182e-06,1.09074e-09,-7.91016e-14,12612.7,-56.0552], Tmin=(976.374,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(138.046,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtOs) + radical(Propargyl)"""),
)

species(
    label = '[CH]=C=COCC(19121)',
    structure = SMILES('[CH]=C=COCC'),
    E0 = (109.548,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.944216,0.0539607,-1.49561e-05,-3.24468e-08,2.06035e-11,13298,21.1393], Tmin=(100,'K'), Tmax=(911.35,'K')), NASAPolynomial(coeffs=[18.994,0.0101418,-1.10482e-06,4.65704e-11,-3.07919e-15,8537.86,-72.3312], Tmin=(911.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(109.548,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ)"""),
)

species(
    label = 'C[CH][O](605)',
    structure = SMILES('C[CH][O]'),
    E0 = (149.432,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,2066.51],'cm^-1')),
        HinderedRotor(inertia=(0.362113,'amu*angstrom^2'), symmetry=1, barrier=(8.32568,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.20363,0.021847,-3.14755e-05,3.43227e-08,-1.42322e-11,17997,11.0861], Tmin=(100,'K'), Tmax=(846.374,'K')), NASAPolynomial(coeffs=[1.2024,0.020386,-9.53523e-06,1.79858e-09,-1.23081e-13,18726.8,22.7175], Tmin=(846.374,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(149.432,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOH) + radical(CCOJ)"""),
)

species(
    label = 'C=[C][CH]OC=C(13822)',
    structure = SMILES('C=[C][CH]OC=C'),
    E0 = (272.833,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,369.492,369.504,369.512,369.558],'cm^-1')),
        HinderedRotor(inertia=(0.242883,'amu*angstrom^2'), symmetry=1, barrier=(23.5228,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.243039,'amu*angstrom^2'), symmetry=1, barrier=(23.5249,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.23563,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.40073,0.0465985,-1.51553e-05,-1.87069e-08,1.18486e-11,32917.3,22.5244], Tmin=(100,'K'), Tmax=(968.143,'K')), NASAPolynomial(coeffs=[14.9766,0.0153447,-5.2128e-06,9.44619e-10,-6.84544e-14,29124.7,-48.5431], Tmin=(968.143,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(272.833,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(C=CCJ(O)C)"""),
)

species(
    label = '[CH2]C#CO[CH]C(19146)',
    structure = SMILES('[CH2]C#CO[CH]C'),
    E0 = (318.502,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2100,2250,500,550,3025,407.5,1350,352.5,295.14,295.161,295.33],'cm^-1')),
        HinderedRotor(inertia=(0.373386,'amu*angstrom^2'), symmetry=1, barrier=(23.0985,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.373402,'amu*angstrom^2'), symmetry=1, barrier=(23.097,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.374329,'amu*angstrom^2'), symmetry=1, barrier=(23.0987,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.373329,'amu*angstrom^2'), symmetry=1, barrier=(23.0969,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.876155,0.0580602,-3.74654e-05,-4.27505e-09,8.99998e-12,38429.1,21.2755], Tmin=(100,'K'), Tmax=(943.339,'K')), NASAPolynomial(coeffs=[18.3979,0.00991838,-2.50411e-06,4.0872e-10,-3.04463e-14,33959.6,-68.4031], Tmin=(943.339,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.502,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtOs) + radical(CCsJOCs) + radical(Propargyl)"""),
)

species(
    label = '[CH]=C=CO[CH]C(19117)',
    structure = SMILES('[CH]=C=CO[CH]C'),
    E0 = (303.476,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,540,610,2055,3010,987.5,1337.5,450,1655,3025,407.5,1350,352.5,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.12591,'amu*angstrom^2'), symmetry=1, barrier=(25.8868,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.12676,'amu*angstrom^2'), symmetry=1, barrier=(25.9065,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.12744,'amu*angstrom^2'), symmetry=1, barrier=(25.922,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.399911,0.0747907,-8.15405e-05,4.15088e-08,-7.72286e-12,36677,25.4427], Tmin=(100,'K'), Tmax=(1564.34,'K')), NASAPolynomial(coeffs=[21.208,0.00361349,1.98028e-06,-5.92768e-10,4.55074e-14,31865.3,-82.2433], Tmin=(1564.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(303.476,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CCsJOC(O)) + radical(C=C=CJ)"""),
)

species(
    label = '[CH2]C1=COC1C(19152)',
    structure = SMILES('[CH2]C1=COC1C'),
    E0 = (74.9473,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.49188,0.0260956,8.41183e-05,-1.4565e-07,6.26057e-11,9131.29,17.8171], Tmin=(100,'K'), Tmax=(926.945,'K')), NASAPolynomial(coeffs=[24.6451,0.000993557,3.67982e-06,-7.31521e-10,3.85499e-14,1624.99,-109.464], Tmin=(926.945,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(74.9473,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + ring(Cyclobutene) + radical(Allyl_P)"""),
)

species(
    label = 'CC1C[C]=CO1(21194)',
    structure = SMILES('CC1C[C]=CO1'),
    E0 = (72.8949,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.0956,0.0200626,7.6889e-05,-1.25991e-07,5.40671e-11,8856.25,14.8565], Tmin=(100,'K'), Tmax=(904.481,'K')), NASAPolynomial(coeffs=[17.7575,0.00809486,1.71656e-06,-5.47102e-10,3.6081e-14,3679.44,-72.0864], Tmin=(904.481,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(72.8949,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(303.478,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(2,3-Dihydrofuran) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C=[C]O[CH]C(19147)',
    structure = SMILES('[CH2]C=[C]O[CH]C'),
    E0 = (363.638,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,1685,370,3025,407.5,1350,352.5,333.889,333.89,333.89],'cm^-1')),
        HinderedRotor(inertia=(0.231397,'amu*angstrom^2'), symmetry=1, barrier=(18.3059,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.231396,'amu*angstrom^2'), symmetry=1, barrier=(18.3058,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.231395,'amu*angstrom^2'), symmetry=1, barrier=(18.3059,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.231395,'amu*angstrom^2'), symmetry=1, barrier=(18.3059,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.727185,0.0620823,-4.3656e-05,2.15994e-09,6.54189e-12,43862.4,25.1197], Tmin=(100,'K'), Tmax=(948.026,'K')), NASAPolynomial(coeffs=[17.9887,0.0130712,-3.79799e-06,6.34763e-10,-4.5052e-14,39519.1,-62.8814], Tmin=(948.026,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(363.638,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(Allyl_P) + radical(C=CJO)"""),
)

species(
    label = '[CH]C=CO[CH]C(19118)',
    structure = SMILES('[CH]C=CO[CH]C'),
    E0 = (343.079,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.526922,0.0626299,-2.45331e-05,-2.43838e-08,1.72493e-11,41400.6,23.5383], Tmin=(100,'K'), Tmax=(934.822,'K')), NASAPolynomial(coeffs=[19.7039,0.015217,-4.04336e-06,6.46669e-10,-4.62599e-14,36301.4,-75.7834], Tmin=(934.822,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(343.079,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]C(32)',
    structure = SMILES('[CH]C'),
    E0 = (351.472,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,431.535,1804.51],'cm^-1')),
        HinderedRotor(inertia=(0.000906356,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.73285,-0.000244773,3.59198e-05,-4.44289e-08,1.65887e-11,42287.5,7.078], Tmin=(100,'K'), Tmax=(940.479,'K')), NASAPolynomial(coeffs=[5.42969,0.0081677,-2.4253e-06,4.22642e-10,-3.09417e-14,41277.1,-4.6789], Tmin=(940.479,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(351.472,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJ2_triplet)"""),
)

species(
    label = 'C=C=C[O](12570)',
    structure = SMILES('C=C=C[O]'),
    E0 = (115.398,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,540,610,2055,180],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (55.0553,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.73497,0.0165704,2.41315e-05,-5.11524e-08,2.31238e-11,13935.2,12.0298], Tmin=(100,'K'), Tmax=(921.695,'K')), NASAPolynomial(coeffs=[12.9299,0.00148105,1.24089e-06,-2.76514e-10,1.55495e-14,10817.5,-43.0414], Tmin=(921.695,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(115.398,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(157.975,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=COJ)"""),
)

species(
    label = '[CH3](11)',
    structure = SMILES('[CH3]'),
    E0 = (135.382,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([570.572,1408.13,1408.49,4000,4000,4000],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.91547,0.00184154,3.48742e-06,-3.32748e-09,8.49957e-13,16285.6,0.351741], Tmin=(100,'K'), Tmax=(1337.63,'K')), NASAPolynomial(coeffs=[3.54146,0.00476787,-1.82148e-06,3.28877e-10,-2.22546e-14,16224,1.66035], Tmin=(1337.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(135.382,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), comment="""Thermo library: primaryThermoLibrary + radical(CH3)"""),
)

species(
    label = '[CH]OC=C=C(21195)',
    structure = SMILES('[CH]OC=C=C'),
    E0 = (453.608,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,540,610,2055,317.975,317.975,317.975,317.975,317.975],'cm^-1')),
        HinderedRotor(inertia=(0.256205,'amu*angstrom^2'), symmetry=1, barrier=(18.3823,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.256205,'amu*angstrom^2'), symmetry=1, barrier=(18.3823,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.074,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.57655,0.0414258,-1.4826e-05,-2.46729e-08,1.64357e-11,54654.7,16.2428], Tmin=(100,'K'), Tmax=(923.078,'K')), NASAPolynomial(coeffs=[18.2256,0.000225225,1.8392e-06,-3.91436e-10,2.35012e-14,50262.7,-69.8877], Tmin=(923.078,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(453.608,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CH2_triplet)"""),
)

species(
    label = 'C=C=CO[C]C(21196)',
    structure = SMILES('C=C=CO[C]C'),
    E0 = (416.06,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,540,610,2055,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.08942,'amu*angstrom^2'), symmetry=1, barrier=(25.0478,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.08594,'amu*angstrom^2'), symmetry=1, barrier=(24.9679,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.08622,'amu*angstrom^2'), symmetry=1, barrier=(24.9742,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.731601,0.0587697,-3.17772e-05,-1.53858e-08,1.4135e-11,50170.2,20.0069], Tmin=(100,'K'), Tmax=(937.152,'K')), NASAPolynomial(coeffs=[20.7235,0.00641439,-7.5709e-07,9.33035e-11,-1.03264e-14,44975.1,-82.8702], Tmin=(937.152,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(416.06,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CH2_triplet)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.64289,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53101,-0.000123661,-5.02999e-07,2.43531e-09,-1.40881e-12,-1046.98,2.96747], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.95258,0.0013969,-4.92632e-07,7.8601e-11,-4.60755e-15,-923.949,5.87189], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-8.64289,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'He',
    structure = SMILES('[He]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (4.0026,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(84.8076,'J/mol'), sigma=(2.576,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""He""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'Ar',
    structure = SMILES('[Ar]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ar""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (186.461,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (239.497,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (328.657,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (325.025,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (326.819,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (300.739,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (477.913,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (484.638,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (530.306,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (515.281,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (274.356,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (207.157,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (385.939,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (365.941,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (472.036,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (623.305,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (627.865,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CC=O(606)', 'C#C[CH2](17441)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CdsJ=Cdd]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C=C=CO[CH]C(17690)'],
    products = ['C=[C]C1OC1C(19154)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(8.15385e+14,'s^-1'), n=-0.537569, Ea=(90.4981,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra;radadd_intra_csHNd]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(8)', 'C=C=COC=C(13827)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(6.67e+12,'cm^3/(mol*s)'), n=0.1, Ea=(6.4601,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2816 used for Cds-HH_Cds-OsH;HJ
Exact match found for rate rule [Cds-HH_Cds-OsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['[CH2]COC=C=C(12944)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3.7e+13,'s^-1','+|-',2), n=-0.1, Ea=(158.364,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1800,'K'), comment="""From training reaction 347 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C=C=CO[CH]C(17690)'],
    products = ['[CH2]C#COCC(21193)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(3.37e+07,'s^-1'), n=1.41, Ea=(177.82,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC] for rate rule [R3H_SS_O;C_rad_out_H/NonDeC;Cd_H_out_doubleC]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C=C=CO[CH]C(17690)'],
    products = ['[CH]=C=COCC(19121)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(140247,'s^-1'), n=1.93043, Ea=(151.74,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;C_rad_out_H/NonDeC;Cd_H_out_singleH] + [R5H;C_rad_out_single;Cd_H_out_singleH] + [R5H;C_rad_out_H/NonDeC;XH_out] for rate rule [R5H;C_rad_out_H/NonDeC;Cd_H_out_singleH]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C[CH][O](605)', 'C#C[CH2](17441)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(40577.9,'m^3/(mol*s)'), n=0.702818, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_allenic;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -11.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction8',
    reactants = ['H(8)', 'C=[C][CH]OC=C(13822)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(4.34078e+06,'m^3/(mol*s)'), n=0.278577, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction9',
    reactants = ['H(8)', '[CH2]C#CO[CH]C(19146)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2.048e+13,'cm^3/(mol*s)'), n=0.206, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 44 used for Cd_allenic;H_rad
Exact match found for rate rule [Cd_allenic;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction10',
    reactants = ['H(8)', '[CH]=C=CO[CH]C(19117)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(2.048e+13,'cm^3/(mol*s)'), n=0.206, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 44 used for Cd_allenic;H_rad
Exact match found for rate rule [Cd_allenic;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction11',
    reactants = ['C=C=CO[CH]C(17690)'],
    products = ['[CH2]C1=COC1C(19152)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(5.16207e+08,'s^-1'), n=0.911389, Ea=(125.357,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra;radadd_intra_csHCs]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C=C=CO[CH]C(17690)'],
    products = ['CC1C[C]=CO1(21194)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(4.64e+06,'s^-1'), n=1.15, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_linear;doublebond_intra;radadd_intra_csHCs] for rate rule [R5_linear;doublebond_intra_CdCdd;radadd_intra_csHCs]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]C=[C]O[CH]C(19147)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(2.24409e+10,'s^-1'), n=0.34095, Ea=(22.3009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH]C=CO[CH]C(19118)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]C(32)', 'C=C=C[O](12570)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(43.5839,'m^3/(mol*s)'), n=1.88017, Ea=(5.1666,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Birad] for rate rule [O_rad/OneDe;Birad]
Euclidian distance = 1.0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH3](11)', '[CH]OC=C=C(21195)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.14854e+06,'m^3/(mol*s)'), n=0.575199, Ea=(34.3157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_methyl;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction17',
    reactants = ['H(8)', 'C=C=CO[C]C(21196)'],
    products = ['C=C=CO[CH]C(17690)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

network(
    label = '4042',
    isomers = [
        'C=C=CO[CH]C(17690)',
    ],
    reactants = [
        ('CC=O(606)', 'C#C[CH2](17441)'),
    ],
    bathGas = {
        'N2': 0.25,
        'Ne': 0.25,
        'He': 0.25,
        'Ar': 0.25,
    },
)

pressureDependence(
    label = '4042',
    Tmin = (1200,'K'),
    Tmax = (1500,'K'),
    Tcount = 10,
    Tlist = ([1201.48,1213.22,1236.21,1269.31,1310.55,1356.92,1404.16,1447.02,1479.84,1497.7],'K'),
    Pmin = (1,'atm'),
    Pmax = (10,'atm'),
    Pcount = 10,
    Plist = ([1.02771,1.14872,1.41959,1.89986,2.67608,3.83649,5.40396,7.23219,8.93758,9.98989],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)

