species(
    label = 'C=C([O])C[CH]C(696)',
    structure = SMILES('C=C([O])C[CH]C'),
    E0 = (77.3905,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,180,2432.37,2432.38],'cm^-1')),
        HinderedRotor(inertia=(0.202261,'amu*angstrom^2'), symmetry=1, barrier=(14.1655,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.616102,'amu*angstrom^2'), symmetry=1, barrier=(14.1654,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0149496,'amu*angstrom^2'), symmetry=1, barrier=(14.1656,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.48252,0.0510131,-3.58758e-05,1.38607e-08,-2.24437e-12,9402.05,25.654], Tmin=(100,'K'), Tmax=(1423.92,'K')), NASAPolynomial(coeffs=[10.2396,0.0264131,-9.96126e-06,1.72761e-09,-1.14142e-13,6908.18,-19.6887], Tmin=(1423.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(77.3905,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(RCCJC) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CH2CO(27)',
    structure = SMILES('C=C=O'),
    E0 = (-60.8183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'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=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-60.8183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CH2CO""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C3H6(59)',
    structure = SMILES('C=CC'),
    E0 = (5.9763,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.497558,'amu*angstrom^2'), symmetry=1, barrier=(11.4398,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2218.31,'J/mol'), sigma=(4.982,'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=[3.31912,0.00817957,3.34737e-05,-4.36194e-08,1.58214e-11,749.325,9.54025], Tmin=(100,'K'), Tmax=(983.754,'K')), NASAPolynomial(coeffs=[5.36755,0.0170743,-6.35108e-06,1.1662e-09,-8.27621e-14,-487.137,-4.54465], Tmin=(983.754,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.9763,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""C3H6""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C1([O])CC1C(2004)',
    structure = SMILES('[CH2]C1([O])CC1C'),
    E0 = (235.949,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.23991,0.048324,-5.07438e-06,-3.13935e-08,1.64461e-11,28488.6,20.361], Tmin=(100,'K'), Tmax=(968.268,'K')), NASAPolynomial(coeffs=[15.22,0.0200198,-6.8475e-06,1.23798e-09,-8.91218e-14,24400.8,-53.7626], Tmin=(968.268,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(235.949,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(CC(C)2OJ) + radical(CJC(C)2O)"""),
)

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'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,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,25472.7,-0.459785], Tmin=(4383.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C=C([O])C=CC(2078)',
    structure = SMILES('C=C([O])C=CC'),
    E0 = (-18.1925,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.681204,'amu*angstrom^2'), symmetry=1, barrier=(15.6622,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.679439,'amu*angstrom^2'), symmetry=1, barrier=(15.6216,'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=[1.30101,0.0519691,-3.14493e-05,5.18321e-10,4.67245e-12,-2084.25,20.2318], Tmin=(100,'K'), Tmax=(967.223,'K')), NASAPolynomial(coeffs=[13.2178,0.0193052,-6.56549e-06,1.13078e-09,-7.72987e-14,-5166.82,-40.8809], Tmin=(967.223,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-18.1925,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=CCC(=C)[O](2079)',
    structure = SMILES('C=CCC(=C)[O]'),
    E0 = (11.996,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,3010,987.5,1337.5,450,1655,350,440,435,1725,418.77,418.77,418.771],'cm^-1')),
        HinderedRotor(inertia=(0.0836115,'amu*angstrom^2'), symmetry=1, barrier=(10.405,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0836112,'amu*angstrom^2'), symmetry=1, barrier=(10.405,'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=[1.5929,0.0429332,-6.67824e-06,-2.41517e-08,1.30459e-11,1538.45,23.0214], Tmin=(100,'K'), Tmax=(966.305,'K')), NASAPolynomial(coeffs=[13.0983,0.0190582,-6.48606e-06,1.15215e-09,-8.1493e-14,-1793.97,-37.8286], Tmin=(966.305,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(11.996,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2][C]=O(266)',
    structure = SMILES('[CH2][C]=O'),
    E0 = (160.185,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,539.612,539.669],'cm^-1')),
        HinderedRotor(inertia=(0.000578908,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.39563,0.0101365,2.30741e-06,-8.97566e-09,3.68242e-12,19290.3,10.0703], Tmin=(100,'K'), Tmax=(1068.9,'K')), NASAPolynomial(coeffs=[6.35055,0.00638951,-2.69368e-06,5.4221e-10,-4.02476e-14,18240.9,-6.33602], Tmin=(1068.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.185,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CJC=O) + radical(CsCJ=O)"""),
)

species(
    label = 'C3H6(T)(82)',
    structure = SMILES('[CH2][CH]C'),
    E0 = (284.865,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.238388,'amu*angstrom^2'), symmetry=1, barrier=(5.48102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00909639,'amu*angstrom^2'), symmetry=1, barrier=(22.1004,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.93778,0.0190991,4.26859e-06,-1.44876e-08,5.7495e-12,34303.2,12.9695], Tmin=(100,'K'), Tmax=(1046.8,'K')), NASAPolynomial(coeffs=[5.93907,0.0171892,-6.69154e-06,1.21547e-09,-8.39798e-14,33151.2,-4.14876], Tmin=(1046.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(284.865,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), label="""C3H6(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C=C([O])[CH]CC(1689)',
    structure = SMILES('[CH2]C([O])=CCC'),
    E0 = (29.6155,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,331.527,331.596],'cm^-1')),
        HinderedRotor(inertia=(0.0015329,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.110575,'amu*angstrom^2'), symmetry=1, barrier=(8.63469,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.110596,'amu*angstrom^2'), symmetry=1, barrier=(8.63437,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.28782,0.0517025,-2.50268e-05,-6.51833e-09,7.14989e-12,3666.72,23.8661], Tmin=(100,'K'), Tmax=(960.289,'K')), NASAPolynomial(coeffs=[12.8497,0.0219907,-7.43271e-06,1.27279e-09,-8.66518e-14,595.563,-35.8738], Tmin=(960.289,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(29.6155,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2]CCC(=C)[O](1690)',
    structure = SMILES('[CH2]CCC(=C)[O]'),
    E0 = (88.1906,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,350,440,435,1725,3000,3100,440,815,1455,1000,180,180,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00963235,'amu*angstrom^2'), symmetry=1, barrier=(1.72312,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0972958,'amu*angstrom^2'), symmetry=1, barrier=(17.402,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0973079,'amu*angstrom^2'), symmetry=1, barrier=(17.4021,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.29223,0.051915,-2.84099e-05,-1.00435e-10,3.88884e-12,10711,25.3862], Tmin=(100,'K'), Tmax=(1016.22,'K')), NASAPolynomial(coeffs=[12.3475,0.0234711,-8.67166e-06,1.54519e-09,-1.06385e-13,7685.88,-31.9562], Tmin=(1016.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(88.1906,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(RCCJ)"""),
)

species(
    label = 'C=C(O)[CH][CH]C(2080)',
    structure = SMILES('[CH2]C(O)=C[CH]C'),
    E0 = (32.9234,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.14074,0.0501924,-7.58074e-06,-3.34887e-08,1.88154e-11,4074.36,21.787], Tmin=(100,'K'), Tmax=(936.421,'K')), NASAPolynomial(coeffs=[16.5723,0.0162466,-4.41794e-06,7.19733e-10,-5.12814e-14,-217.495,-59.1324], Tmin=(936.421,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(32.9234,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_S) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH]=C(O)C[CH]C(2081)',
    structure = SMILES('[CH]=C(O)C[CH]C'),
    E0 = (186.682,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,350,440,435,1725,3120,650,792.5,1650,3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,389.142],'cm^-1')),
        HinderedRotor(inertia=(0.00108845,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0959679,'amu*angstrom^2'), symmetry=1, barrier=(10.5439,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0966059,'amu*angstrom^2'), symmetry=1, barrier=(10.5824,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0969332,'amu*angstrom^2'), symmetry=1, barrier=(10.5579,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.05162,0.0584479,-4.50723e-05,1.471e-08,-6.09164e-13,22564.4,26.1004], Tmin=(100,'K'), Tmax=(1008.71,'K')), NASAPolynomial(coeffs=[13.1531,0.0219254,-7.81144e-06,1.35217e-09,-9.12537e-14,19539.7,-35.2786], Tmin=(1008.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(186.682,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(Cds_P) + radical(RCCJC)"""),
)

species(
    label = '[CH]=C([O])CCC(1691)',
    structure = SMILES('[CH]=C([O])CCC'),
    E0 = (130.04,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,378.35,378.469],'cm^-1')),
        HinderedRotor(inertia=(0.0763278,'amu*angstrom^2'), symmetry=1, barrier=(7.76029,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0763726,'amu*angstrom^2'), symmetry=1, barrier=(7.76502,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0763035,'amu*angstrom^2'), symmetry=1, barrier=(7.76064,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.17603,0.054768,-3.485e-05,5.34884e-09,2.26639e-12,15748.3,24.4198], Tmin=(100,'K'), Tmax=(1016.51,'K')), NASAPolynomial(coeffs=[12.8219,0.0228851,-8.37866e-06,1.48257e-09,-1.0159e-13,12660.3,-35.499], Tmin=(1016.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(130.04,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2][CH]CC(=C)O(2082)',
    structure = SMILES('[CH2][CH]CC(=C)O'),
    E0 = (144.832,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,3615,1277.5,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,180,570.528],'cm^-1')),
        HinderedRotor(inertia=(0.014332,'amu*angstrom^2'), symmetry=1, barrier=(3.3101,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0143244,'amu*angstrom^2'), symmetry=1, barrier=(3.3095,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0450362,'amu*angstrom^2'), symmetry=1, barrier=(10.4037,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.045043,'amu*angstrom^2'), symmetry=1, barrier=(10.4037,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16691,0.0556058,-3.86708e-05,9.31085e-09,9.91976e-13,17527.1,27.0701], Tmin=(100,'K'), Tmax=(1009.55,'K')), NASAPolynomial(coeffs=[12.6827,0.0225048,-8.10065e-06,1.4139e-09,-9.59746e-14,14563.6,-31.7577], Tmin=(1009.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(144.832,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(RCCJC) + radical(RCCJ)"""),
)

species(
    label = 'C[CH]C[C]1CO1(2083)',
    structure = SMILES('C[CH]C[C]1CO1'),
    E0 = (223.56,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.57795,0.0526696,-4.77329e-05,2.98444e-08,-7.82597e-12,26975.7,23.7852], Tmin=(100,'K'), Tmax=(1072.73,'K')), NASAPolynomial(coeffs=[5.84214,0.0311921,-9.90224e-06,1.48734e-09,-8.78601e-14,26381.7,4.40929], Tmin=(1072.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(223.56,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(RCCJC) + radical(C2CsJO)"""),
)

species(
    label = 'CC1C[C]([O])C1(2084)',
    structure = SMILES('CC1C[C]([O])C1'),
    E0 = (215.569,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.86039,0.0329403,3.06359e-05,-6.09458e-08,2.49112e-11,26016.6,20.4066], Tmin=(100,'K'), Tmax=(981.845,'K')), NASAPolynomial(coeffs=[12.3591,0.0245581,-9.09558e-06,1.70412e-09,-1.23883e-13,22297.4,-38.4923], Tmin=(981.845,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(215.569,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclobutane) + radical(CC(C)OJ) + radical(C2CsJOH)"""),
)

species(
    label = 'C=C(O)C=CC(2085)',
    structure = SMILES('C=C(O)C=CC'),
    E0 = (-155.997,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.953348,0.0557143,-2.30755e-05,-1.77912e-08,1.32801e-11,-18642.1,19.9791], Tmin=(100,'K'), Tmax=(941.079,'K')), NASAPolynomial(coeffs=[16.8667,0.0160983,-4.59643e-06,7.59526e-10,-5.35627e-14,-22878.1,-62.4199], Tmin=(941.079,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-155.997,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=CCC(=C)O(2086)',
    structure = SMILES('C=CCC(=C)O'),
    E0 = (-125.809,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.23934,0.0467519,1.41916e-06,-4.20737e-08,2.14746e-11,-15019.2,22.7896], Tmin=(100,'K'), Tmax=(946.633,'K')), NASAPolynomial(coeffs=[16.7613,0.0158263,-4.50233e-06,7.77376e-10,-5.74614e-14,-19511,-59.4468], Tmin=(946.633,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-125.809,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]C(C)C(=C)[O](697)',
    structure = SMILES('[CH2]C(C)C(=C)[O]'),
    E0 = (80.0546,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,349.303,354.11],'cm^-1')),
        HinderedRotor(inertia=(0.00141718,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00142037,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.126297,'amu*angstrom^2'), symmetry=1, barrier=(10.9498,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3675.75,'J/mol'), sigma=(6.3037,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=574.14 K, Pc=33.3 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.36683,0.0490897,-1.53723e-05,-1.91714e-08,1.26757e-11,9731.3,24.869], Tmin=(100,'K'), Tmax=(922.503,'K')), NASAPolynomial(coeffs=[13.2402,0.0204787,-6.04087e-06,9.61516e-10,-6.39132e-14,6567.43,-36.7302], Tmin=(922.503,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(80.0546,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(Isobutyl) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C1CC(C)O1(2030)',
    structure = SMILES('C=C1CC(C)O1'),
    E0 = (-91.6606,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.74359,0.0270486,6.97559e-05,-1.22404e-07,5.32691e-11,-10921.9,14.9155], Tmin=(100,'K'), Tmax=(908.949,'K')), NASAPolynomial(coeffs=[19.1549,0.00956668,1.00989e-06,-4.01138e-10,2.51519e-14,-16530.1,-80.8605], Tmin=(908.949,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-91.6606,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'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-CdsCsOs) + group(Cds-CdsHH) + ring(2methyleneoxetane)"""),
)

species(
    label = 'CHCH3(T)(80)',
    structure = SMILES('[CH]C'),
    E0 = (343.893,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,592.415,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00438701,'amu*angstrom^2'), symmetry=1, barrier=(26.7686,'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=[3.8236,-0.000909219,3.21369e-05,-3.73465e-08,1.33084e-11,41371.4,7.10957], Tmin=(100,'K'), Tmax=(960.825,'K')), NASAPolynomial(coeffs=[4.30495,0.00943054,-3.2755e-06,5.95101e-10,-4.2729e-14,40709.1,1.84155], Tmin=(960.825,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(343.893,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CHCH3(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C(=C)[O](1688)',
    structure = SMILES('[CH2]C(=C)[O]'),
    E0 = (110.41,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,350,440,435,1725,3000,3100,440,815,1455,1000,1477.82],'cm^-1')),
        HinderedRotor(inertia=(0.530916,'amu*angstrom^2'), symmetry=1, barrier=(12.2068,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.69662,0.0242907,-7.63673e-06,-9.31846e-09,6.21034e-12,13330.3,14.3522], Tmin=(100,'K'), Tmax=(924.135,'K')), NASAPolynomial(coeffs=[8.66414,0.00984176,-2.65664e-06,4.14902e-10,-2.77496e-14,11741.3,-16.5962], Tmin=(924.135,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(110.41,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=C(C)OJ) + radical(C=C(O)CJ)"""),
)

species(
    label = 'O(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'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,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,29226.7,5.11107], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,29226.7,5.11085], Tmin=(4383.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C=[C]C[CH]C(2087)',
    structure = SMILES('C=[C]C[CH]C'),
    E0 = (391.986,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,328.614,1764.64],'cm^-1')),
        HinderedRotor(inertia=(0.0702606,'amu*angstrom^2'), symmetry=1, barrier=(5.38374,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0702524,'amu*angstrom^2'), symmetry=1, barrier=(5.38245,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0700367,'amu*angstrom^2'), symmetry=1, barrier=(5.3818,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.41567,0.0369675,-1.69643e-05,3.43213e-09,-2.57677e-13,47199.8,21.2179], Tmin=(100,'K'), Tmax=(2427.9,'K')), NASAPolynomial(coeffs=[16.561,0.016642,-6.24732e-06,9.94796e-10,-5.87449e-14,39453.1,-61.3807], Tmin=(2427.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(391.986,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJC) + radical(Cds_S)"""),
)

species(
    label = 'C[CH][CH]C(C)=O(2088)',
    structure = SMILES('C[CH]C=C(C)[O]'),
    E0 = (11.8115,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.51605,0.0459912,-1.29893e-05,-1.41504e-08,8.32056e-12,1517.59,21.2515], Tmin=(100,'K'), Tmax=(1009.63,'K')), NASAPolynomial(coeffs=[11.5167,0.0249597,-9.36127e-06,1.69066e-09,-1.17616e-13,-1449.26,-31.7837], Tmin=(1009.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(11.8115,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_S) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2][CH]CC(C)=O(2089)',
    structure = SMILES('[CH2][CH]CC(C)=O'),
    E0 = (123.174,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,375,552.5,462.5,1710,180,2281.1],'cm^-1')),
        HinderedRotor(inertia=(0.102133,'amu*angstrom^2'), symmetry=1, barrier=(2.34823,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.103632,'amu*angstrom^2'), symmetry=1, barrier=(2.38271,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00533667,'amu*angstrom^2'), symmetry=1, barrier=(2.36759,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.103365,'amu*angstrom^2'), symmetry=1, barrier=(2.37657,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.00318,0.0465797,-2.77939e-05,8.38014e-09,-1.07604e-12,14883.2,24.6626], Tmin=(100,'K'), Tmax=(1631.11,'K')), NASAPolynomial(coeffs=[8.44587,0.03078,-1.3264e-05,2.44141e-09,-1.65801e-13,12781.5,-9.57168], Tmin=(1631.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(123.174,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(RCCJ) + radical(CCJCC=O)"""),
)

species(
    label = '[CH2][C]1CC(C)O1(2090)',
    structure = SMILES('[CH2][C]1CC(C)O1'),
    E0 = (222.048,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.0686,0.0578258,-5.132e-05,2.72063e-08,-5.76491e-12,26817.4,21.4829], Tmin=(100,'K'), Tmax=(1300.44,'K')), NASAPolynomial(coeffs=[9.97658,0.0246938,-6.49196e-06,8.35893e-10,-4.37955e-14,24985.3,-21.9696], Tmin=(1300.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(222.048,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(C2CsJOCs) + radical(CJC(C)OC)"""),
)

species(
    label = 'CC=CC(C)=O(2091)',
    structure = SMILES('CC=CC(C)=O'),
    E0 = (-162.519,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.12953,0.0418682,-1.80588e-05,2.07971e-09,1.86096e-13,-19479.9,19.9569], Tmin=(100,'K'), Tmax=(1859.76,'K')), NASAPolynomial(coeffs=[14.2867,0.024263,-1.07494e-05,1.92945e-09,-1.25725e-13,-25479.2,-50.2094], Tmin=(1859.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-162.519,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H)"""),
)

species(
    label = 'C=CCC(C)=O(415)',
    structure = SMILES('C=CCC(C)=O'),
    E0 = (-148.01,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.84392,0.0371819,7.58246e-06,-2.84852e-08,1.08183e-11,-17715.3,21.0087], Tmin=(100,'K'), Tmax=(1132.82,'K')), NASAPolynomial(coeffs=[10.9323,0.0291219,-1.35656e-05,2.6871e-09,-1.9382e-13,-21316.4,-30.7765], Tmin=(1132.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-148.01,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C[CH]CC[C]=O(700)',
    structure = SMILES('C[CH]CC[C]=O'),
    E0 = (103.523,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,2026.59,2026.67],'cm^-1')),
        HinderedRotor(inertia=(0.157269,'amu*angstrom^2'), symmetry=1, barrier=(7.78055,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15739,'amu*angstrom^2'), symmetry=1, barrier=(7.78002,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157553,'amu*angstrom^2'), symmetry=1, barrier=(7.78007,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157214,'amu*angstrom^2'), symmetry=1, barrier=(7.77925,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3428.95,'J/mol'), sigma=(5.98513,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=535.59 K, Pc=36.29 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.66843,0.0563952,-6.69728e-05,5.77538e-08,-2.11911e-11,12530,25.8039], Tmin=(100,'K'), Tmax=(815.58,'K')), NASAPolynomial(coeffs=[3.41886,0.03858,-1.72312e-05,3.21784e-09,-2.20557e-13,12551.4,19.598], Tmin=(815.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(103.523,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(RCCJC)"""),
)

species(
    label = 'CC1CC(=O)C1(703)',
    structure = SMILES('CC1CC(=O)C1'),
    E0 = (-148.751,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.37497,0.0217312,5.21294e-05,-7.56521e-08,2.82733e-11,-17819.8,18.5631], Tmin=(100,'K'), Tmax=(994.735,'K')), NASAPolynomial(coeffs=[9.32491,0.0287509,-1.11834e-05,2.1176e-09,-1.5325e-13,-20932.4,-23.6253], Tmin=(994.735,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-148.751,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Cyclobutanone)"""),
)

species(
    label = 'CH2(T)(17)',
    structure = SMILES('[CH2]'),
    E0 = (381.08,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([971.045,2816.03,3444.23],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'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=[3.71758,0.00127391,2.17347e-06,-3.48858e-09,1.65209e-12,45872.4,1.75298], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.14632,0.00303671,-9.96474e-07,1.50484e-10,-8.57336e-15,46041.3,4.72342], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(381.08,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C[CH]C[C]=O(1719)',
    structure = SMILES('C[CH]C[C]=O'),
    E0 = (132.759,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,331.229],'cm^-1')),
        HinderedRotor(inertia=(0.0730596,'amu*angstrom^2'), symmetry=1, barrier=(5.71268,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0730222,'amu*angstrom^2'), symmetry=1, barrier=(5.71232,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00200377,'amu*angstrom^2'), symmetry=1, barrier=(19.0297,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.35404,0.0356784,-2.29653e-05,7.91179e-09,-1.16661e-12,16026.6,20.8557], Tmin=(100,'K'), Tmax=(1491.51,'K')), NASAPolynomial(coeffs=[7.59577,0.0216209,-8.82772e-06,1.59264e-09,-1.07418e-13,14463,-6.52822], Tmin=(1491.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(132.759,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(CCJCC=O)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'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="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43375e-09,2.58635e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.97591,0.0016414,-7.19719e-07,1.25377e-10,-7.91522e-15,-1025.85,5.53754], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

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"""),
)

transitionState(
    label = 'TS1',
    E0 = (77.3905,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (236.081,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (214.757,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (226.299,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (178.628,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (267.385,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (202.492,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (240.07,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (234.501,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (378.811,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (174.349,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (218.451,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (445.05,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (308.607,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (215.569,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (140.791,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (102.364,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (239.99,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (85.6748,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (454.303,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (634.991,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (194.449,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (177.357,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (222.752,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (140.791,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (102.364,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (349.124,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (85.6748,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (513.839,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C([O])C[CH]C(696)'],
    products = ['CH2CO(27)', 'C3H6(59)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C=C([O])C[CH]C(696)'],
    products = ['[CH2]C1([O])CC1C(2004)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.73316e+11,'s^-1'), n=0.231216, Ea=(158.691,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra_2H;radadd_intra_csHNd]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C=C([O])C=CC(2078)'],
    products = ['C=C([O])C[CH]C(696)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(0.0272924,'m^3/(mol*s)'), n=2.81111, Ea=(21.1569,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 26 used for Cds-CdH_Cds-CsH;HJ
Exact match found for rate rule [Cds-CdH_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C=CCC(=C)[O](2079)'],
    products = ['C=C([O])C[CH]C(696)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3.36e+08,'cm^3/(mol*s)'), n=1.56, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 9 used for Cds-HH_Cds-CsH;HJ
Exact match found for rate rule [Cds-HH_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH2][C]=O(266)', 'C3H6(59)'],
    products = ['C=C([O])C[CH]C(696)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.00620445,'m^3/(mol*s)'), n=2.46568, Ea=(12.4666,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-Cs\H3/H;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH2CO(27)', 'C3H6(T)(82)'],
    products = ['C=C([O])C[CH]C(696)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3525.68,'m^3/(mol*s)'), n=1.07323, Ea=(43.3386,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cdd_Od;CJ] + [Ck_O;YJ] for rate rule [Ck_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C=C([O])C[CH]C(696)'],
    products = ['C=C([O])[CH]CC(1689)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.682e+10,'s^-1'), n=0.35, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 160 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]CCC(=C)[O](1690)'],
    products = ['C=C([O])C[CH]C(696)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(718000,'s^-1'), n=2.05, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""From training reaction 147 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=C([O])C[CH]C(696)'],
    products = ['C=C(O)[CH][CH]C(2080)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2.39846e+08,'s^-1'), n=1.46351, Ea=(157.11,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;XH_out] + [R3H_SS_2Cd;Y_rad_out;XH_out] for rate rule [R3H_SS_2Cd;O_rad_out;XH_out]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]=C(O)C[CH]C(2081)'],
    products = ['C=C([O])C[CH]C(696)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH]=C([O])CCC(1691)'],
    products = ['C=C([O])C[CH]C(696)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2][CH]CC(=C)O(2082)'],
    products = ['C=C([O])C[CH]C(696)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(4.23647e+06,'s^-1'), n=1.3192, Ea=(73.619,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_2H;XH_out] for rate rule [R5HJ_1;C_rad_out_2H;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C3H6(T)(82)', '[CH2][C]=O(266)'],
    products = ['C=C([O])C[CH]C(696)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(7.35017e+06,'m^3/(mol*s)'), n=0.0284742, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=C([O])C[CH]C(696)'],
    products = ['C[CH]C[C]1CO1(2083)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(3.473e+12,'s^-1'), n=0.247, Ea=(231.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_secNd_2H;radadd_intra] for rate rule [R3_D;doublebond_intra_secNd_2H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C=C([O])C[CH]C(696)'],
    products = ['CC1C[C]([O])C1(2084)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(5.25757e+07,'s^-1'), n=1.165, Ea=(138.179,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_Cs_HH_D;doublebond_intra;radadd_intra_csHCs]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic
Ea raised from 136.2 to 138.2 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction16',
    reactants = ['C=C([O])C[CH]C(696)'],
    products = ['C=C(O)C=CC(2085)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C=C([O])C[CH]C(696)'],
    products = ['C=CCC(=C)O(2086)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]C(C)C(=C)[O](697)'],
    products = ['C=C([O])C[CH]C(696)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C=C([O])C[CH]C(696)'],
    products = ['C=C1CC(C)O1(2030)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Opri_rad]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction20',
    reactants = ['CHCH3(T)(80)', '[CH2]C(=C)[O](1688)'],
    products = ['C=C([O])C[CH]C(696)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(4.4725e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cd;Birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction21',
    reactants = ['O(4)', 'C=[C]C[CH]C(2087)'],
    products = ['C=C([O])C[CH]C(696)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction22',
    reactants = ['C=C([O])C[CH]C(696)'],
    products = ['C[CH][CH]C(C)=O(2088)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(4.61991,'s^-1'), n=3.5644, Ea=(117.059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2][CH]CC(C)=O(2089)'],
    products = ['C=C([O])C[CH]C(696)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(91273.5,'s^-1'), n=1.79, Ea=(54.1828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_2H;Cs_H_out_2H] for rate rule [R5HJ_1;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C=C([O])C[CH]C(696)'],
    products = ['[CH2][C]1CC(C)O1(2090)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(4.7342e+08,'s^-1'), n=0.920995, Ea=(145.362,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_csHCs] for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_csHCs]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C=C([O])C[CH]C(696)'],
    products = ['CC=CC(C)=O(2091)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction26',
    reactants = ['C=C([O])C[CH]C(696)'],
    products = ['C=CCC(C)=O(415)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C[CH]CC[C]=O(700)'],
    products = ['C=C([O])C[CH]C(696)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HH)CJ;CJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction28',
    reactants = ['C=C([O])C[CH]C(696)'],
    products = ['CC1CC(=O)C1(703)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction29',
    reactants = ['CH2(T)(17)', 'C[CH]C[C]=O(1719)'],
    products = ['C=C([O])C[CH]C(696)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [CO_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

network(
    label = '485',
    isomers = [
        'C=C([O])C[CH]C(696)',
    ],
    reactants = [
        ('CH2CO(27)', 'C3H6(59)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '485',
    Tmin = (300,'K'),
    Tmax = (2000,'K'),
    Tcount = 8,
    Tlist = ([302.47,323.145,369.86,455.987,609.649,885.262,1353.64,1896.74],'K'),
    Pmin = (0.01,'bar'),
    Pmax = (100,'bar'),
    Pcount = 5,
    Plist = ([0.0125282,0.0667467,1,14.982,79.8202],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)

