species(
    label = '[CH2]C(C)C[C]=O(701)',
    structure = SMILES('[CH2]C(C)C[C]=O'),
    E0 = (105.118,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.154264,'amu*angstrom^2'), symmetry=1, barrier=(3.54684,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154318,'amu*angstrom^2'), symmetry=1, barrier=(3.54807,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154224,'amu*angstrom^2'), symmetry=1, barrier=(3.54592,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154382,'amu*angstrom^2'), symmetry=1, barrier=(3.54954,'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=[1.53641,0.0548492,-4.76698e-05,2.52245e-08,-5.75762e-12,12730.9,25.0475], Tmin=(100,'K'), Tmax=(1026.94,'K')), NASAPolynomial(coeffs=[7.77667,0.0305432,-1.21677e-05,2.1776e-09,-1.47107e-13,11449.2,-5.22412], Tmin=(1026.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(105.118,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(Isobutyl)"""),
)

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 = '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(C)C[C]=O(1892)',
    structure = SMILES('C=C(C)C[C]=O'),
    E0 = (27.7668,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,459.971],'cm^-1')),
        HinderedRotor(inertia=(0.0829712,'amu*angstrom^2'), symmetry=1, barrier=(12.4708,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.083575,'amu*angstrom^2'), symmetry=1, barrier=(12.4786,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0832524,'amu*angstrom^2'), symmetry=1, barrier=(12.4698,'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=[1.64312,0.0440881,-1.85057e-05,-2.79276e-09,2.62487e-12,3430.72,21.7175], Tmin=(100,'K'), Tmax=(1246.3,'K')), NASAPolynomial(coeffs=[12.1489,0.0241775,-1.11603e-05,2.1675e-09,-1.53286e-13,-260.296,-35.5821], Tmin=(1246.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(27.7668,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=O)"""),
)

species(
    label = '[CH2]C(C)C=C=O(1893)',
    structure = SMILES('[CH2]C(C)C=C=O'),
    E0 = (76.2087,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2120,512.5,787.5,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,294.966],'cm^-1')),
        HinderedRotor(inertia=(0.172243,'amu*angstrom^2'), symmetry=1, barrier=(10.6437,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.172972,'amu*angstrom^2'), symmetry=1, barrier=(10.6473,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.172003,'amu*angstrom^2'), symmetry=1, barrier=(10.6465,'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=[1.52872,0.0562705,-5.31314e-05,2.8874e-08,-6.64116e-12,9253.18,21.9338], Tmin=(100,'K'), Tmax=(1025.01,'K')), NASAPolynomial(coeffs=[8.68318,0.0283509,-1.22739e-05,2.30032e-09,-1.59833e-13,7786.5,-12.7591], Tmin=(1025.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(76.2087,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cdd-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)CsH) + radical(CJC(C)C=C=O)"""),
)

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 = 'CH3(18)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'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=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C=CC[C]=O(1717)',
    structure = SMILES('C=CC[C]=O'),
    E0 = (66.8219,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,459.066],'cm^-1')),
        HinderedRotor(inertia=(0.0997786,'amu*angstrom^2'), symmetry=1, barrier=(14.9188,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0998685,'amu*angstrom^2'), symmetry=1, barrier=(14.9134,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (69.0819,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.51804,0.0238835,1.19491e-05,-2.85418e-08,1.09388e-11,8097.53,17.8098], Tmin=(100,'K'), Tmax=(1083.61,'K')), NASAPolynomial(coeffs=[9.78041,0.0178579,-8.47799e-06,1.72441e-09,-1.27255e-13,5303.46,-23.4402], Tmin=(1083.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(66.8219,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=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](C)C[C]=O(1894)',
    structure = SMILES('C[C](C)C[C]=O'),
    E0 = (85.4581,'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=[1.55892,0.0612138,-8.4821e-05,7.94911e-08,-2.98918e-11,10358.8,23.6218], Tmin=(100,'K'), Tmax=(837.253,'K')), NASAPolynomial(coeffs=[2.44222,0.0406458,-1.86835e-05,3.50766e-09,-2.3992e-13,10783.9,22.9391], Tmin=(837.253,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(85.4581,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(Tertalkyl)"""),
)

species(
    label = '[CH2]C(C)[CH]C=O(1895)',
    structure = SMILES('[CH2]C(C)C=C[O]'),
    E0 = (89.4784,'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=[1.37495,0.043133,1.36094e-05,-5.60563e-08,2.72182e-11,10869.8,24.5511], Tmin=(100,'K'), Tmax=(923.924,'K')), NASAPolynomial(coeffs=[16.3239,0.0160904,-3.65561e-06,5.38621e-10,-3.83396e-14,6499.32,-55.089], Tmin=(923.924,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(89.4784,'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-CdsCsH) + group(Cds-CdsOsH) + radical(Isobutyl) + radical(C=COJ)"""),
)

species(
    label = 'CC(C)[CH][C]=O(1896)',
    structure = SMILES('CC(C)[CH][C]=O'),
    E0 = (67.5649,'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=[1.44898,0.0496051,-2.77474e-05,3.64055e-09,1.58976e-12,8223.54,22.644], Tmin=(100,'K'), Tmax=(1071.66,'K')), NASAPolynomial(coeffs=[10.5363,0.0262687,-9.8953e-06,1.74919e-09,-1.18519e-13,5668.17,-24.6611], Tmin=(1071.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(67.5649,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCJCHO) + radical(CCCJ=O)"""),
)

species(
    label = '[CH2][C](C)CC=O(1897)',
    structure = SMILES('[CH2][C](C)CC=O'),
    E0 = (130.58,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,360,370,350,2540.04],'cm^-1')),
        HinderedRotor(inertia=(0.145551,'amu*angstrom^2'), symmetry=1, barrier=(3.34649,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.145914,'amu*angstrom^2'), symmetry=1, barrier=(3.35485,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.145569,'amu*angstrom^2'), symmetry=1, barrier=(3.34692,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.146149,'amu*angstrom^2'), symmetry=1, barrier=(3.36025,'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=[1.62101,0.0602558,-8.32787e-05,7.87323e-08,-2.95219e-11,15783.1,25.0557], Tmin=(100,'K'), Tmax=(855.382,'K')), NASAPolynomial(coeffs=[1.69635,0.0416612,-1.86814e-05,3.45437e-09,-2.33745e-13,16437.6,28.6051], Tmin=(855.382,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(130.58,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(Isobutyl) + radical(Tertalkyl)"""),
)

species(
    label = '[CH2]C([CH2])CC=O(1898)',
    structure = SMILES('[CH2]C([CH2])CC=O'),
    E0 = (150.239,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,180],'cm^-1')),
        HinderedRotor(inertia=(0.00461983,'amu*angstrom^2'), symmetry=1, barrier=(2.85123,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.12332,'amu*angstrom^2'), symmetry=1, barrier=(2.83538,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.119221,'amu*angstrom^2'), symmetry=1, barrier=(2.74113,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.120484,'amu*angstrom^2'), symmetry=1, barrier=(2.77017,'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=[1.55768,0.0543897,-4.79894e-05,2.71467e-08,-6.69965e-12,18157,25.2408], Tmin=(100,'K'), Tmax=(953.413,'K')), NASAPolynomial(coeffs=[6.97577,0.0316581,-1.22258e-05,2.13902e-09,-1.42184e-13,17123.8,-0.639868], Tmin=(953.413,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(150.239,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = 'C=C(C)CC=O(1899)',
    structure = SMILES('C=C(C)CC=O'),
    E0 = (-132.194,'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=[1.72609,0.0410098,-3.07903e-06,-1.75669e-08,7.08959e-12,-15810.1,20.6005], Tmin=(100,'K'), Tmax=(1186.34,'K')), NASAPolynomial(coeffs=[11.1846,0.029248,-1.36593e-05,2.68135e-09,-1.91396e-13,-19470.8,-32.6179], Tmin=(1186.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-132.194,'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-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-OdCsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'CC(C)C=C=O(1900)',
    structure = SMILES('CC(C)C=C=O'),
    E0 = (-134.877,'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=[1.35296,0.0509391,-3.15834e-05,8.68782e-09,-6.15916e-13,-16120.7,21.468], Tmin=(100,'K'), Tmax=(1273.47,'K')), NASAPolynomial(coeffs=[11.665,0.0256264,-1.01045e-05,1.80768e-09,-1.21999e-13,-19321,-33.0277], Tmin=(1273.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-134.877,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cdd-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)CsH)"""),
)

species(
    label = 'CH2(S)(24)',
    structure = SMILES('[CH2]'),
    E0 = (418.921,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1358.21,2621.43,3089.55],'cm^-1')),
    ],
    spinMultiplicity = 1,
    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=[4.19331,-0.00233105,8.15676e-06,-6.62986e-09,1.93233e-12,50366.2,-0.746734], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.13502,0.00289594,-8.16668e-07,1.13573e-10,-6.36263e-15,50504.1,4.06031], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(418.921,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH2]CC[C]=O(659)',
    structure = SMILES('[CH2]CC[C]=O'),
    E0 = (138.104,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,1855,455,950,180],'cm^-1')),
        HinderedRotor(inertia=(0.0798826,'amu*angstrom^2'), symmetry=1, barrier=(1.83666,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0794792,'amu*angstrom^2'), symmetry=1, barrier=(1.82738,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0796921,'amu*angstrom^2'), symmetry=1, barrier=(1.83228,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3282.85,'J/mol'), sigma=(5.66921,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=512.77 K, Pc=40.88 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.28265,0.0404474,-3.73109e-05,2.2949e-08,-6.45062e-12,16669.5,20.4151], Tmin=(100,'K'), Tmax=(823.434,'K')), NASAPolynomial(coeffs=[5.17715,0.0263864,-1.16961e-05,2.21015e-09,-1.54e-13,16192.8,7.01318], Tmin=(823.434,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(138.104,'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(RCCJ)"""),
)

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 = 'CC[CH]C[C]=O(1877)',
    structure = SMILES('CC[CH]C[C]=O'),
    E0 = (108.979,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,231.871,3966.34],'cm^-1')),
        HinderedRotor(inertia=(0.229627,'amu*angstrom^2'), symmetry=1, barrier=(8.76112,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00313552,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.501288,'amu*angstrom^2'), symmetry=1, barrier=(19.1256,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00313538,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'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=[1.77134,0.0497357,-3.44094e-05,1.30647e-08,-2.15084e-12,13186.5,25.1913], Tmin=(100,'K'), Tmax=(1345.55,'K')), NASAPolynomial(coeffs=[8.29232,0.0303504,-1.27991e-05,2.35767e-09,-1.61497e-13,11431.6,-8.20416], Tmin=(1345.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(108.979,'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(CCJCC=O)"""),
)

species(
    label = '[CH2]C(C)C(=C)[O](697)',
    structure = SMILES('[CH2]C(C)C(=C)[O]'),
    E0 = (80.0546,'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=[1.36683,0.0490897,-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 = '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 = 'CO(12)',
    structure = SMILES('[C-]#[O+]'),
    E0 = (-119.219,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2084.51],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(762.44,'J/mol'), sigma=(3.69,'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=[3.5971,-0.00102425,2.83339e-06,-1.75827e-09,3.42593e-13,-14343.2,3.45822], Tmin=(100,'K'), Tmax=(1669.91,'K')), NASAPolynomial(coeffs=[2.92791,0.00181937,-8.35341e-07,1.51276e-10,-9.88924e-15,-14292.7,6.51185], Tmin=(1669.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.219,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""CO""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]C([CH2])C(846)',
    structure = SMILES('[CH2]C([CH2])C'),
    E0 = (258.155,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.0695994,'amu*angstrom^2'), symmetry=1, barrier=(7.20472,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0695025,'amu*angstrom^2'), symmetry=1, barrier=(7.20281,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00369925,'amu*angstrom^2'), symmetry=1, barrier=(7.20412,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.1063,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.26569,0.0333192,-4.86494e-06,-1.80957e-08,1.05991e-11,31115.8,18.1631], Tmin=(100,'K'), Tmax=(878.752,'K')), NASAPolynomial(coeffs=[8.49828,0.0192675,-5.32043e-06,7.92231e-10,-4.96034e-14,29467.6,-14.2456], Tmin=(878.752,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(258.155,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Isobutyl) + radical(Isobutyl)"""),
)

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 = '[C]=O(261)',
    structure = SMILES('[C]=O'),
    E0 = (439.086,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3054.49],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.08921,0.0020036,-1.61639e-05,2.55025e-08,-1.16408e-11,52802.7,4.5249], Tmin=(100,'K'), Tmax=(856.13,'K')), NASAPolynomial(coeffs=[0.961532,0.00569062,-3.48054e-06,7.19226e-10,-5.08062e-14,53738.7,21.4668], Tmin=(856.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(439.086,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CdCdJ2_triplet)"""),
)

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 = (105.118,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (239.559,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (298.993,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (185.822,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (232.758,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (269.681,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (207.797,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (264.388,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (223.057,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (246.716,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (226.264,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (445.05,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (168.518,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (168.518,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (557.024,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (265.053,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (354.58,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (350.719,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (113.402,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (164.554,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (513.839,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (697.24,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C(C)C[C]=O(701)'],
    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 = ['H(3)', 'C=C(C)C[C]=O(1892)'],
    products = ['[CH2]C(C)C[C]=O(701)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(0.0051739,'m^3/(mol*s)'), n=2.82163, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 102 used for Cds-CsCs_Cds-HH;HJ
Exact match found for rate rule [Cds-CsCs_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -4.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH2]C(C)C=C=O(1893)'],
    products = ['[CH2]C(C)C[C]=O(701)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(3.82e-16,'cm^3/(molecule*s)'), n=1.61, Ea=(10.992,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Ck;HJ] for rate rule [Cds-CsH_Ck;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['[CH2][C]=O(266)', 'C3H6(59)'],
    products = ['[CH2]C(C)C[C]=O(701)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(0.00168615,'m^3/(mol*s)'), n=2.52599, Ea=(19.6608,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CsH_Cds-HH;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['CH3(18)', 'C=CC[C]=O(1717)'],
    products = ['[CH2]C(C)C[C]=O(701)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2.41, Ea=(29.7482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 417 used for Cds-CsH_Cds-HH;CsJ-HHH
Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH2CO(27)', 'C3H6(T)(82)'],
    products = ['[CH2]C(C)C[C]=O(701)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.284303,'m^3/(mol*s)'), n=1.93802, Ea=(45.6341,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Ck;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]C(C)C[C]=O(701)'],
    products = ['C[C](C)C[C]=O(1894)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(5.265e-07,'s^-1'), n=5.639, Ea=(102.68,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 38 used for R2H_S;C_rad_out_2H;Cs_H_out_Cs2
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_Cs2]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]C(C)C[C]=O(701)'],
    products = ['[CH2]C(C)[CH]C=O(1895)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(7.74568e+08,'s^-1'), n=1.384, Ea=(159.27,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_H/(NonDeC/Cs)] for rate rule [R2H_S;CO_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]C(C)C[C]=O(701)'],
    products = ['CC(C)[CH][C]=O(1896)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(166690,'s^-1'), n=2.17519, Ea=(117.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2][C](C)CC=O(1897)'],
    products = ['[CH2]C(C)C[C]=O(701)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(285601,'s^-1'), n=2.01653, Ea=(116.136,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;Y_rad_out;XH_out] for rate rule [R3H_SS_Cs;Y_rad_out;CO_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C([CH2])CC=O(1898)'],
    products = ['[CH2]C(C)C[C]=O(701)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(927.918,'s^-1'), n=2.50105, Ea=(76.0245,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_2H;XH_out] for rate rule [R4H_SSS;C_rad_out_2H;CO_H_out]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C3H6(T)(82)', '[CH2][C]=O(266)'],
    products = ['[CH2]C(C)C[C]=O(701)'],
    transitionState = 'TS12',
    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 = 'reaction13',
    reactants = ['[CH2]C(C)C[C]=O(701)'],
    products = ['C=C(C)CC=O(1899)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(7.437e+08,'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]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]C(C)C[C]=O(701)'],
    products = ['CC(C)C=C=O(1900)'],
    transitionState = 'TS14',
    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]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction15',
    reactants = ['CH2(S)(24)', '[CH2]CC[C]=O(659)'],
    products = ['[CH2]C(C)C[C]=O(701)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]C(C)C[C]=O(701)'],
    products = ['C[CH]CC[C]=O(700)'],
    transitionState = 'TS16',
    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 = 'reaction17',
    reactants = ['CC[CH]C[C]=O(1877)'],
    products = ['[CH2]C(C)C[C]=O(701)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HH)CJ;CsJ;CH3] for rate rule [cCs(-HH)CJ;CsJ-CsH;CH3]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]C(C)C[C]=O(701)'],
    products = ['[CH2]C(C)C(=C)[O](697)'],
    transitionState = 'TS18',
    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 = 'reaction19',
    reactants = ['[CH2]C(C)C[C]=O(701)'],
    products = ['CC1CC(=O)C1(703)'],
    transitionState = 'TS19',
    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 an average for rate rule [R4_SSS;C_rad_out_2H;Ypri_rad_out]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction20',
    reactants = ['CO(12)', '[CH2]C([CH2])C(846)'],
    products = ['[CH2]C(C)C[C]=O(701)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2461.18,'m^3/(mol*s)'), n=1.0523, Ea=(25.6182,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [COm;C_rad/H2/Cs]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_COm"""),
)

reaction(
    label = 'reaction21',
    reactants = ['CH2(T)(17)', 'C[CH]C[C]=O(1719)'],
    products = ['[CH2]C(C)C[C]=O(701)'],
    transitionState = 'TS21',
    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 [C_rad/H/NonDeC;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction22',
    reactants = ['[C]=O(261)', '[CH2]C([CH2])C(846)'],
    products = ['[CH2]C(C)C[C]=O(701)'],
    transitionState = 'TS22',
    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/Cs;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."""),
)

network(
    label = '490',
    isomers = [
        '[CH2]C(C)C[C]=O(701)',
    ],
    reactants = [
        ('CH2CO(27)', 'C3H6(59)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '490',
    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,
)

