species(
    label = 'C=[C]C(C)C(=C)[O](20211)',
    structure = SMILES('C=[C]C(C)C(=C)[O]'),
    E0 = (216.268,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1685,370,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,187.83,187.853,187.854],'cm^-1')),
        HinderedRotor(inertia=(0.00477816,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.406471,'amu*angstrom^2'), symmetry=1, barrier=(10.1774,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.406488,'amu*angstrom^2'), symmetry=1, barrier=(10.1773,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.869175,0.0689848,-6.69142e-05,3.62267e-08,-8.08252e-12,26123.7,25.6833], Tmin=(100,'K'), Tmax=(1071.34,'K')), NASAPolynomial(coeffs=[11.3137,0.0299888,-1.23156e-05,2.25161e-09,-1.54398e-13,23885.8,-25.4255], Tmin=(1071.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(216.268,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CH2CO(28)',
    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: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CH3CHCCH2(18175)',
    structure = SMILES('C=C=CC'),
    E0 = (145.615,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.759584,'amu*angstrom^2'), symmetry=1, barrier=(17.4643,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2996.71,'J/mol'), sigma=(5.18551,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=468.08 K, Pc=48.77 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.74635,0.0218189,8.22353e-06,-2.14768e-08,8.55624e-12,17563.6,12.7381], Tmin=(100,'K'), Tmax=(1025.6,'K')), NASAPolynomial(coeffs=[6.82078,0.0192338,-7.45622e-06,1.36536e-09,-9.53195e-14,16028,-10.4333], Tmin=(1025.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(145.615,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), label="""CH3CHCCH2""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C1([O])C(=C)C1C(25051)',
    structure = SMILES('[CH2]C1([O])C(=C)C1C'),
    E0 = (376.111,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.04126,0.0529435,-9.92098e-06,-2.65935e-08,1.44391e-11,45353.1,24.6], Tmin=(100,'K'), Tmax=(982.155,'K')), NASAPolynomial(coeffs=[14.9648,0.0242005,-8.73001e-06,1.58669e-09,-1.12738e-13,41269.4,-49.1885], Tmin=(982.155,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(376.111,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + ring(Methylene_cyclopropane) + radical(C=CC(C)2OJ) + radical(C=CC(C)(O)CJ)"""),
)

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=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'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(=C)[O](25060)',
    structure = SMILES('C=C=C(C)C(=C)[O]'),
    E0 = (120.821,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.871407,'amu*angstrom^2'), symmetry=1, barrier=(20.0354,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.872622,'amu*angstrom^2'), symmetry=1, barrier=(20.0633,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1192,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.443575,0.0722261,-7.30793e-05,3.84332e-08,-7.96348e-12,14664.6,22.964], Tmin=(100,'K'), Tmax=(1180.18,'K')), NASAPolynomial(coeffs=[15.7366,0.0203932,-7.20011e-06,1.21908e-09,-8.0334e-14,11054.9,-53.3497], Tmin=(1180.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(120.821,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C#CC(C)C(=C)[O](25061)',
    structure = SMILES('C#CC(C)C(=C)[O]'),
    E0 = (119.977,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,750,770,3400,2100,350,440,435,1725,1380,1390,370,380,2900,435,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.780605,'amu*angstrom^2'), symmetry=1, barrier=(17.9476,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.781783,'amu*angstrom^2'), symmetry=1, barrier=(17.9747,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.781158,'amu*angstrom^2'), symmetry=1, barrier=(17.9604,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1192,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.478972,0.0716402,-7.27903e-05,3.85345e-08,-8.03982e-12,14561.6,23.9386], Tmin=(100,'K'), Tmax=(1172.32,'K')), NASAPolynomial(coeffs=[15.5148,0.0203372,-7.1471e-06,1.20484e-09,-7.91443e-14,11036.3,-50.9909], Tmin=(1172.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(119.977,'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)CtCsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CH3(17)',
    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: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=C=CC(=C)[O](25062)',
    structure = SMILES('C=C=CC(=C)[O]'),
    E0 = (158.412,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,540,610,2055,3010,987.5,1337.5,450,1655,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.12643,'amu*angstrom^2'), symmetry=1, barrier=(25.8988,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.976075,0.0558197,-5.47946e-05,2.69e-08,-5.0527e-12,19170.5,20.4568], Tmin=(100,'K'), Tmax=(1432.29,'K')), NASAPolynomial(coeffs=[15.4409,0.0107349,-2.66829e-06,3.52104e-10,-1.995e-14,15507.9,-52.8454], Tmin=(1432.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(158.412,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=[C][O](173)',
    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: Klippenstein_Glarborg2016 + radical(CsCJ=O) + radical(CJC=O)"""),
)

species(
    label = 'C=[C][CH]C(18176)',
    structure = SMILES('[CH2][C]=CC'),
    E0 = (361.056,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.352622,'amu*angstrom^2'), symmetry=1, barrier=(8.10748,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.828631,'amu*angstrom^2'), symmetry=1, barrier=(19.0519,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.42015,0.030446,-1.69076e-05,4.64684e-09,-5.12013e-13,43485.7,14.8304], Tmin=(100,'K'), Tmax=(2065.83,'K')), NASAPolynomial(coeffs=[10.7464,0.014324,-5.20136e-06,8.69079e-10,-5.48385e-14,40045.6,-31.3799], Tmin=(2065.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(361.056,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = 'C=C[C](C)C(=C)[O](20210)',
    structure = SMILES('[CH2]C=C(C)C(=C)[O]'),
    E0 = (62.2727,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,359.685,364.987],'cm^-1')),
        HinderedRotor(inertia=(0.158096,'amu*angstrom^2'), symmetry=1, barrier=(15.0393,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159794,'amu*angstrom^2'), symmetry=1, barrier=(15.0778,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.845539,'amu*angstrom^2'), symmetry=1, barrier=(80.7535,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.753129,0.0628798,-3.80576e-05,6.82091e-10,5.72992e-12,7614.26,24.357], Tmin=(100,'K'), Tmax=(956.437,'K')), NASAPolynomial(coeffs=[14.7682,0.0240139,-8.07407e-06,1.37016e-09,-9.26407e-14,4030.13,-47.3551], Tmin=(956.437,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(62.2727,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CC=CCJ)"""),
)

species(
    label = '[CH]=CC(C)C(=C)[O](20215)',
    structure = SMILES('[CH]=CC(C)C(=C)[O]'),
    E0 = (225.522,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,250.362,250.616],'cm^-1')),
        HinderedRotor(inertia=(0.23706,'amu*angstrom^2'), symmetry=1, barrier=(10.6093,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.237911,'amu*angstrom^2'), symmetry=1, barrier=(10.6061,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.236865,'amu*angstrom^2'), symmetry=1, barrier=(10.6047,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.678248,0.0697169,-6.52479e-05,3.28424e-08,-6.68524e-12,27246.5,26.2946], Tmin=(100,'K'), Tmax=(1181.37,'K')), NASAPolynomial(coeffs=[13.4569,0.0264496,-1.0311e-05,1.84062e-09,-1.24692e-13,24227.2,-37.485], Tmin=(1181.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(225.522,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]C(C=C)C(=C)[O](19794)',
    structure = SMILES('[CH2]C(C=C)C(=C)[O]'),
    E0 = (183.509,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,327.845,329.205,2023.39],'cm^-1')),
        HinderedRotor(inertia=(0.170779,'amu*angstrom^2'), symmetry=1, barrier=(13.0305,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.169947,'amu*angstrom^2'), symmetry=1, barrier=(13.0443,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.169751,'amu*angstrom^2'), symmetry=1, barrier=(13.012,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3817.52,'J/mol'), sigma=(6.40826,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=596.29 K, Pc=32.92 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.648499,0.0693304,-6.62578e-05,3.47966e-08,-7.35885e-12,22195.4,27.7785], Tmin=(100,'K'), Tmax=(1145.92,'K')), NASAPolynomial(coeffs=[13.1664,0.0256346,-9.06e-06,1.52019e-09,-9.90664e-14,19326.5,-34.3182], Tmin=(1145.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(183.509,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=[C][C](C)C(=C)O(25063)',
    structure = SMILES('[CH2][C]=C(C)C(=C)O'),
    E0 = (162.31,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.111014,0.0768382,-7.37005e-05,3.60253e-08,-6.80306e-12,19680.9,26.4369], Tmin=(100,'K'), Tmax=(1403.38,'K')), NASAPolynomial(coeffs=[18.8767,0.0175564,-4.81991e-06,6.82979e-10,-4.02334e-14,14859.8,-69.7916], Tmin=(1403.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(162.31,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(C=CC=CCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH]=C(O)C(C)[C]=C(23547)',
    structure = SMILES('[CH]=C(O)C(C)[C]=C'),
    E0 = (325.559,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,180],'cm^-1')),
        HinderedRotor(inertia=(0.643511,'amu*angstrom^2'), symmetry=1, barrier=(14.7956,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.643671,'amu*angstrom^2'), symmetry=1, barrier=(14.7993,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.643554,'amu*angstrom^2'), symmetry=1, barrier=(14.7966,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.643523,'amu*angstrom^2'), symmetry=1, barrier=(14.7959,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.26628,0.0784406,-8.30581e-05,4.57659e-08,-9.96864e-12,39293.4,26.746], Tmin=(100,'K'), Tmax=(1120.94,'K')), NASAPolynomial(coeffs=[15.8404,0.0228646,-8.68712e-06,1.53386e-09,-1.03542e-13,35801.9,-50.1679], Tmin=(1120.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(325.559,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Cds_P)"""),
)

species(
    label = '[CH2]C([C]=C)C(=C)O(20214)',
    structure = SMILES('[CH2]C([C]=C)C(=C)O'),
    E0 = (283.546,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3615,1277.5,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1390,370,380,2900,435,350,440,435,1725,3000,3100,440,815,1455,1000,354.76,354.761],'cm^-1')),
        HinderedRotor(inertia=(0.148912,'amu*angstrom^2'), symmetry=1, barrier=(13.2992,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148911,'amu*angstrom^2'), symmetry=1, barrier=(13.2992,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148912,'amu*angstrom^2'), symmetry=1, barrier=(13.2992,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148912,'amu*angstrom^2'), symmetry=1, barrier=(13.2992,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.234952,0.0780816,-8.41942e-05,4.79074e-08,-1.07255e-11,34242.3,28.2349], Tmin=(100,'K'), Tmax=(1096.66,'K')), NASAPolynomial(coeffs=[15.6371,0.0219023,-7.35155e-06,1.1935e-09,-7.62657e-14,30864.1,-47.4926], Tmin=(1096.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(283.546,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Cds_S)"""),
)

species(
    label = '[CH]=C([O])C(C)C=C(20216)',
    structure = SMILES('[CH]=C([O])C(C)C=C'),
    E0 = (225.522,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,250.362,250.616],'cm^-1')),
        HinderedRotor(inertia=(0.23706,'amu*angstrom^2'), symmetry=1, barrier=(10.6093,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.237911,'amu*angstrom^2'), symmetry=1, barrier=(10.6061,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.236865,'amu*angstrom^2'), symmetry=1, barrier=(10.6047,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.678248,0.0697169,-6.52479e-05,3.28424e-08,-6.68524e-12,27246.5,26.2946], Tmin=(100,'K'), Tmax=(1181.37,'K')), NASAPolynomial(coeffs=[13.4569,0.0264496,-1.0311e-05,1.84062e-09,-1.24692e-13,24227.2,-37.485], Tmin=(1181.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(225.522,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]=[C]C(C)C(=C)O(25064)',
    structure = SMILES('[CH]=[C]C(C)C(=C)O'),
    E0 = (325.559,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,180],'cm^-1')),
        HinderedRotor(inertia=(0.643511,'amu*angstrom^2'), symmetry=1, barrier=(14.7956,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.643671,'amu*angstrom^2'), symmetry=1, barrier=(14.7993,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.643554,'amu*angstrom^2'), symmetry=1, barrier=(14.7966,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.643523,'amu*angstrom^2'), symmetry=1, barrier=(14.7959,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.26628,0.0784406,-8.30581e-05,4.57659e-08,-9.96864e-12,39293.4,26.746], Tmin=(100,'K'), Tmax=(1120.94,'K')), NASAPolynomial(coeffs=[15.8404,0.0228646,-8.68712e-06,1.53386e-09,-1.03542e-13,35801.9,-50.1679], Tmin=(1120.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(325.559,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_S)"""),
)

species(
    label = 'C=[C]C(C)[C]1CO1(25065)',
    structure = SMILES('C=[C]C(C)[C]1CO1'),
    E0 = (362.986,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.730012,0.0647025,-5.79156e-05,3.03656e-08,-6.38444e-12,43781,27.0386], Tmin=(100,'K'), Tmax=(1278.51,'K')), NASAPolynomial(coeffs=[11.3549,0.0265457,-7.38173e-06,1.00823e-09,-5.58918e-14,41465.9,-25.2598], Tmin=(1278.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(362.986,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Ethylene_oxide) + radical(C2CsJO) + radical(Cds_S)"""),
)

species(
    label = '[CH2][C]1CC(=O)C1C(24890)',
    structure = SMILES('[CH2][C]1CC(=O)C1C'),
    E0 = (212.213,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.65536,0.0455707,-1.70823e-05,-5.91016e-10,1.31105e-12,25612.6,26.1823], Tmin=(100,'K'), Tmax=(1329.88,'K')), NASAPolynomial(coeffs=[8.55278,0.0334585,-1.3159e-05,2.3241e-09,-1.54673e-13,23014.5,-11.9306], Tmin=(1329.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(212.213,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Cyclobutanone) + radical(Isobutyl) + radical(Tertalkyl)"""),
)

species(
    label = 'C=C=C(C)C(=C)O(25066)',
    structure = SMILES('C=C=C(C)C(=C)O'),
    E0 = (-16.9836,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.299682,0.0805485,-8.03294e-05,3.98942e-08,-7.60258e-12,-1875.92,24.1367], Tmin=(100,'K'), Tmax=(1385.5,'K')), NASAPolynomial(coeffs=[20.592,0.0151852,-4.09915e-06,5.84391e-10,-3.49988e-14,-7180.49,-81.7171], Tmin=(1385.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-16.9836,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'CH2(S)(23)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'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=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=[C]CC(=C)[O](25037)',
    structure = SMILES('C=[C]CC(=C)[O]'),
    E0 = (249.838,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1685,370,350,440,435,1725,400.129,400.847,402.294],'cm^-1')),
        HinderedRotor(inertia=(0.0748946,'amu*angstrom^2'), symmetry=1, barrier=(8.67722,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0782912,'amu*angstrom^2'), symmetry=1, barrier=(8.67503,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.54217,0.0477414,-3.21898e-05,6.04294e-09,1.69331e-12,30142.6,23.6772], Tmin=(100,'K'), Tmax=(1008.05,'K')), NASAPolynomial(coeffs=[12.0239,0.0183645,-6.65281e-06,1.1751e-09,-8.06683e-14,27408.7,-30.0536], Tmin=(1008.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(249.838,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'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(Cds_S) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C(C)[CH]C(=C)[O](25067)',
    structure = SMILES('[CH2]C(C)=CC(=C)[O]'),
    E0 = (60.8083,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.753146,0.0628796,-3.80569e-05,6.8105e-10,5.73038e-12,7438.13,24.5129], Tmin=(100,'K'), Tmax=(956.431,'K')), NASAPolynomial(coeffs=[14.7681,0.024014,-8.07413e-06,1.37018e-09,-9.26418e-14,3854.03,-47.1988], Tmin=(956.431,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(60.8083,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CC=CCJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C([O])C(=C)[CH]C(24154)',
    structure = SMILES('[CH2]C(=CC)C(=C)[O]'),
    E0 = (95.7161,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,220.195,220.299],'cm^-1')),
        HinderedRotor(inertia=(0.498422,'amu*angstrom^2'), symmetry=1, barrier=(17.2584,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.502508,'amu*angstrom^2'), symmetry=1, barrier=(17.2558,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.50011,'amu*angstrom^2'), symmetry=1, barrier=(17.2478,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3895.05,'J/mol'), sigma=(6.46861,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=608.40 K, Pc=32.65 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.462933,0.0694052,-5.31685e-05,1.37995e-08,1.49892e-12,11646.8,24.1211], Tmin=(100,'K'), Tmax=(975.072,'K')), NASAPolynomial(coeffs=[16.3563,0.0219779,-7.54735e-06,1.29951e-09,-8.85431e-14,7702.57,-56.486], Tmin=(975.072,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(95.7161,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(Allyl_P)"""),
)

species(
    label = 'C=C1OC(=C)C1C(25008)',
    structure = SMILES('C=C1OC(=C)C1C'),
    E0 = (38.1574,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.60156,0.0379191,2.65903e-05,-5.88332e-08,2.42085e-11,4688.75,19.8509], Tmin=(100,'K'), Tmax=(994.347,'K')), NASAPolynomial(coeffs=[13.2544,0.0267021,-1.02815e-05,1.95358e-09,-1.42305e-13,608.501,-45.1656], Tmin=(994.347,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(38.1574,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(Cyclobutane)"""),
)

species(
    label = 'H2CC(41)',
    structure = SMILES('[C]=C'),
    E0 = (401.202,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2480.69,'J/mol'), sigma=(4.48499,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=387.48 K, Pc=62.39 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.28155,0.00697643,-2.38528e-06,-1.21078e-09,9.82042e-13,48319.2,5.92036], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.27807,0.00475623,-1.63007e-06,2.54623e-10,-1.4886e-14,48014,0.639979], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(401.202,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""H2CC""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=C([O])[CH]C(2399)',
    structure = SMILES('[CH2]C([O])=CC'),
    E0 = (52.261,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,271.139],'cm^-1')),
        HinderedRotor(inertia=(0.126869,'amu*angstrom^2'), symmetry=1, barrier=(6.61654,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.126818,'amu*angstrom^2'), symmetry=1, barrier=(6.61712,'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=[1.96216,0.0395244,-2.15034e-05,-2.39371e-09,4.75124e-12,6363.74,18.5337], Tmin=(100,'K'), Tmax=(938.593,'K')), NASAPolynomial(coeffs=[10.4571,0.0163491,-5.28597e-06,8.75321e-10,-5.83608e-14,4195.25,-24.968], Tmin=(938.593,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(52.261,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + 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=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'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(C)[C]=C(24793)',
    structure = SMILES('C=[C]C(C)[C]=C'),
    E0 = (530.864,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1670,1700,300,440,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,246.902,247.455],'cm^-1')),
        HinderedRotor(inertia=(0.233414,'amu*angstrom^2'), symmetry=1, barrier=(10.0661,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.232022,'amu*angstrom^2'), symmetry=1, barrier=(10.0665,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.232723,'amu*angstrom^2'), symmetry=1, barrier=(10.0666,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.55319,0.0577253,-5.71793e-05,3.71688e-08,-1.08162e-11,63932.8,21.4596], Tmin=(100,'K'), Tmax=(804.813,'K')), NASAPolynomial(coeffs=[6.00242,0.0356122,-1.59653e-05,3.02938e-09,-2.11427e-13,63216.6,0.960721], Tmin=(804.813,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(530.864,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Cds_S)"""),
)

species(
    label = 'C=[C][C](C)C(C)=O(25068)',
    structure = SMILES('C=[C]C(C)=C(C)[O]'),
    E0 = (142.547,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.41011,0.0746505,-7.60167e-05,4.18578e-08,-9.18563e-12,17277.4,24.4404], Tmin=(100,'K'), Tmax=(1111.46,'K')), NASAPolynomial(coeffs=[14.2861,0.0247123,-8.621e-06,1.43286e-09,-9.28316e-14,14192.8,-43.9695], Tmin=(1111.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(142.547,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]C([C]=C)C(C)=O(20227)',
    structure = SMILES('[CH2]C([C]=C)C(C)=O'),
    E0 = (263.485,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,375,552.5,462.5,1710,284.238,2341.07],'cm^-1')),
        HinderedRotor(inertia=(0.155044,'amu*angstrom^2'), symmetry=1, barrier=(8.96657,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154777,'amu*angstrom^2'), symmetry=1, barrier=(8.94628,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.222437,'amu*angstrom^2'), symmetry=1, barrier=(12.8741,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158969,'amu*angstrom^2'), symmetry=1, barrier=(8.98521,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.760449,0.0777026,-0.000106617,9.04763e-08,-3.15739e-11,31800.4,27.5938], Tmin=(100,'K'), Tmax=(803.249,'K')), NASAPolynomial(coeffs=[6.72388,0.0391904,-1.82369e-05,3.46058e-09,-2.38983e-13,31126.7,1.90045], Tmin=(803.249,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(263.485,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(CJC(C)C=O)"""),
)

species(
    label = '[CH]=[C]C(C)C(C)=O(25069)',
    structure = SMILES('[CH]=[C]C(C)C(C)=O'),
    E0 = (300.07,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,375,552.5,462.5,1710,3120,650,792.5,1650,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,180],'cm^-1')),
        HinderedRotor(inertia=(0.249375,'amu*angstrom^2'), symmetry=1, barrier=(5.73362,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.249424,'amu*angstrom^2'), symmetry=1, barrier=(5.73476,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.249392,'amu*angstrom^2'), symmetry=1, barrier=(5.73401,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.247578,'amu*angstrom^2'), symmetry=1, barrier=(5.6923,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.50459,0.0631106,-4.74831e-05,-7.95889e-09,2.81385e-11,36171.9,25.0753], Tmin=(100,'K'), Tmax=(527.818,'K')), NASAPolynomial(coeffs=[6.43216,0.0392767,-1.81412e-05,3.47106e-09,-2.42658e-13,35463.6,2.66877], Tmin=(527.818,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(300.07,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_S)"""),
)

species(
    label = '[CH2][C]1OC(=C)C1C(24999)',
    structure = SMILES('[CH2][C]1OC(=C)C1C'),
    E0 = (287.313,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.631521,0.0606005,-1.79296e-05,-3.38043e-08,2.2137e-11,34689.7,22.1568], Tmin=(100,'K'), Tmax=(900.417,'K')), NASAPolynomial(coeffs=[19.5347,0.0137833,-1.83824e-06,1.13126e-10,-5.18122e-15,29779.3,-75.4215], Tmin=(900.417,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(287.313,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(2methyleneoxetane) + radical(CJC(C)OC) + radical(C2CsJOC(O))"""),
)

species(
    label = 'C=C=C(C)C(C)=O(25070)',
    structure = SMILES('C=C=C(C)C(C)=O'),
    E0 = (-31.3577,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.36527,0.0581975,-4.00173e-05,1.38698e-08,-2.00157e-12,-3677.49,21.8454], Tmin=(100,'K'), Tmax=(1543.77,'K')), NASAPolynomial(coeffs=[11.7053,0.0314059,-1.39855e-05,2.62822e-09,-1.81104e-13,-6870.05,-32.5295], Tmin=(1543.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-31.3577,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'C=[C]C(C)C[C]=O(20109)',
    structure = SMILES('C=[C]C(C)C[C]=O'),
    E0 = (242.949,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,260.844,262.522],'cm^-1')),
        HinderedRotor(inertia=(0.00245032,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.174152,'amu*angstrom^2'), symmetry=1, barrier=(8.38494,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.172793,'amu*angstrom^2'), symmetry=1, barrier=(8.3813,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.170923,'amu*angstrom^2'), symmetry=1, barrier=(8.37933,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3598.66,'J/mol'), sigma=(6.12618,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=562.10 K, Pc=35.52 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.27871,0.0628603,-5.68106e-05,3.03767e-08,-7.03827e-12,29315.5,27.4237], Tmin=(100,'K'), Tmax=(1004.67,'K')), NASAPolynomial(coeffs=[8.24349,0.0351311,-1.54108e-05,2.90554e-09,-2.02505e-13,27916,-6.20987], Tmin=(1004.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(242.949,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(CCCJ=O)"""),
)

species(
    label = 'C=C1CC(=O)C1C(24900)',
    structure = SMILES('C=C1CC(=O)C1C'),
    E0 = (-36.2847,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.77171,0.0326474,4.07386e-05,-6.9077e-08,2.59333e-11,-4269.69,19.8405], Tmin=(100,'K'), Tmax=(1041.37,'K')), NASAPolynomial(coeffs=[12.8944,0.03012,-1.35192e-05,2.72314e-09,-2.01776e-13,-8765.81,-44.7357], Tmin=(1041.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-36.2847,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-OdCsCs) + group(Cds-CdsHH) + ring(Cyclobutane)"""),
)

species(
    label = '[CH2]C(=C[C]=C)OC(25071)',
    structure = SMILES('[CH2][C]=CC(=C)OC'),
    E0 = (218.584,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,350,440,435,1725,3000,3100,440,815,1455,1000,361.408,361.409,361.409],'cm^-1')),
        HinderedRotor(inertia=(0.197033,'amu*angstrom^2'), symmetry=1, barrier=(18.2626,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.197033,'amu*angstrom^2'), symmetry=1, barrier=(18.2626,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.197032,'amu*angstrom^2'), symmetry=1, barrier=(18.2626,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.991669,'amu*angstrom^2'), symmetry=1, barrier=(91.9161,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.648507,0.0635621,-3.57575e-05,-4.05428e-09,7.72078e-12,26419.4,24.7393], Tmin=(100,'K'), Tmax=(966.178,'K')), NASAPolynomial(coeffs=[16.227,0.0222364,-7.57008e-06,1.31638e-09,-9.11192e-14,22327.7,-55.4783], Tmin=(966.178,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(218.584,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cs-OsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_S) + radical(C=CC=CCJ)"""),
)

species(
    label = 'CH2(19)',
    structure = SMILES('[CH2]'),
    E0 = (381.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1032.72,2936.3,3459],'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=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(381.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=[C]C(C)[C]=O(24862)',
    structure = SMILES('C=[C]C(C)[C]=O'),
    E0 = (266.534,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1685,370,1380,1390,370,380,2900,435,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,300.646],'cm^-1')),
        HinderedRotor(inertia=(0.129791,'amu*angstrom^2'), symmetry=1, barrier=(8.29404,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.12793,'amu*angstrom^2'), symmetry=1, barrier=(8.28669,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.12584,'amu*angstrom^2'), symmetry=1, barrier=(8.27819,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.94246,0.0487255,-4.70947e-05,2.88355e-08,-7.86964e-12,32127.7,22.577], Tmin=(100,'K'), Tmax=(853.771,'K')), NASAPolynomial(coeffs=[6.0277,0.0295858,-1.3468e-05,2.57823e-09,-1.81031e-13,31430.1,3.51391], Tmin=(853.771,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(266.534,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CC(C)CJ=O) + radical(Cds_S)"""),
)

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,-1.43376e-09,2.58636e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.9759,0.00164141,-7.19722e-07,1.25378e-10,-7.91526e-15,-1025.84,5.53757], 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 = (216.268,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (376.111,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (346.504,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (344.919,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (326.523,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (325.93,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (343.577,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (325.447,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (330.959,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (368.147,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (373.378,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (517.688,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (366.598,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (269.831,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (358.6,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (521.241,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (447.484,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (342.504,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (294.515,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (669.7,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (360.888,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (310.743,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (224.552,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (453.463,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (773.868,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (333.327,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (346.328,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (333.111,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (458.438,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (294.515,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (488.55,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (224.552,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (532.384,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (648.097,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=[C]C(C)C(=C)[O](20211)'],
    products = ['CH2CO(28)', 'CH3CHCCH2(18175)'],
    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]C(C)C(=C)[O](20211)'],
    products = ['[CH2]C1([O])C(=C)C1C(25051)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.62453e+10,'s^-1'), n=0.5217, Ea=(159.843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_2H;radadd_intra] for rate rule [R4_S_D;doublebond_intra_2H;radadd_intra_cddouble]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic
Ea raised from 157.6 to 159.8 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C=C=C(C)C(=C)[O](25060)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(9.38e+07,'cm^3/(mol*s)'), n=1.64, Ea=(13.8909,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2605 used for Cds-CdCs_Ca;HJ
Exact match found for rate rule [Cds-CdCs_Ca;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C#CC(C)C(=C)[O](25061)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.255e+11,'cm^3/(mol*s)'), n=1.005, Ea=(13.1503,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 138 used for Ct-H_Ct-Cs;HJ
Exact match found for rate rule [Ct-H_Ct-Cs;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['CH3(17)', 'C=C=CC(=C)[O](25062)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(14300,'cm^3/(mol*s)'), n=2.41, Ea=(31.9239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 993 used for Cds-CdH_Ca;CsJ-HHH
Exact match found for rate rule [Cds-CdH_Ca;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C=[C][O](173)', 'CH3CHCCH2(18175)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00472174,'m^3/(mol*s)'), n=2.41, Ea=(20.1294,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CsH_Ca;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CH2CO(28)', 'C=[C][CH]C(18176)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS7',
    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 = 'reaction8',
    reactants = ['C=C[C](C)C(=C)[O](20210)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.03e+09,'s^-1'), n=1.31, Ea=(263.174,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 156 used for R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC
Exact match found for rate rule [R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH]=CC(C)C(=C)[O](20215)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(105.437,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 17 used for R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C=[C]C(C)C(=C)[O](20211)'],
    products = ['[CH2]C(C=C)C(=C)[O](19794)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(2.304e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 204 used for R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H
Exact match found for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C=[C]C(C)C(=C)[O](20211)'],
    products = ['C=[C][C](C)C(=C)O(25063)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.19923e+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
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]=C(O)C(C)[C]=C(23547)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS12',
    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 = 'reaction13',
    reactants = ['[CH2]C([C]=C)C(=C)O(20214)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(0.00963743,'s^-1'), n=3.795, Ea=(83.0524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;C_rad_out_2H;O_H_out] + [R4H_SS(Cd)S;C_rad_out_2H;XH_out] for rate rule [R4H_SS(Cd)S;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH]=C([O])C(C)C=C(20216)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(37100,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;XH_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cd_H_out_doubleC]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=[C]C(C)C(=C)O(25064)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;Cd_rad_out_singleH;XH_out] for rate rule [R5HJ_1;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C=[C][O](173)', 'C=[C][CH]C(18176)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, 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 = 'reaction17',
    reactants = ['C=[C]C(C)C(=C)[O](20211)'],
    products = ['C=[C]C(C)[C]1CO1(25065)'],
    transitionState = 'TS17',
    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 = 'reaction18',
    reactants = ['C=[C]C(C)C(=C)[O](20211)'],
    products = ['[CH2][C]1CC(=O)C1C(24890)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.03419e+08,'s^-1'), n=1.06803, Ea=(126.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_cddouble]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C=[C]C(C)C(=C)[O](20211)'],
    products = ['C=C=C(C)C(=C)O(25066)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(2.00399e+09,'s^-1'), n=0.37, Ea=(78.2471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad;XH_Rrad_De] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction20',
    reactants = ['CH2(S)(23)', 'C=[C]CC(=C)[O](25037)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS20',
    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 = 'reaction21',
    reactants = ['C=[C]C(C)C(=C)[O](20211)'],
    products = ['C=C(C)[CH]C(=C)[O](25067)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(6.95888e+10,'s^-1'), n=0.7315, Ea=(144.62,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCs(-HC)CJ;CJ;CH3] + [cCs(-HC)CJ;CdsJ;C] for rate rule [cCs(-HC)CJ;CdsJ;CH3]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction31',
    reactants = ['C=[C]C(C)C(=C)[O](20211)'],
    products = ['C=C([O])C(=C)[CH]C(24154)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(8.66e+11,'s^-1'), n=0.438, Ea=(94.4747,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 5 used for cCs(-HC)CJ;CdsJ;C
Exact match found for rate rule [cCs(-HC)CJ;CdsJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C=[C]C(C)C(=C)[O](20211)'],
    products = ['C=C1OC(=C)C1C(25008)'],
    transitionState = 'TS23',
    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;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;Y_rad_out;Opri_rad]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction24',
    reactants = ['H2CC(41)', 'C=C([O])[CH]C(2399)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H/OneDeC;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction25',
    reactants = ['O(4)', 'C=[C]C(C)[C]=C(24793)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(4171.1,'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
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction26',
    reactants = ['C=[C]C(C)C(=C)[O](20211)'],
    products = ['C=[C][C](C)C(C)=O(25068)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(2.30996,'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
family: intra_H_migration"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2]C([C]=C)C(C)=O(20227)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(114000,'s^-1'), n=1.74, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 109 used for R4H_SSS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction28',
    reactants = ['[CH]=[C]C(C)C(C)=O(25069)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(408000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R5Hall;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R5HJ_1;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction29',
    reactants = ['C=[C]C(C)C(=C)[O](20211)'],
    products = ['[CH2][C]1OC(=C)C1C(24999)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(1.503e+11,'s^-1'), n=0.221, Ea=(242.17,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_CO;carbonyl_intra;radadd_intra] for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_cddouble]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction30',
    reactants = ['C=[C]C(C)C(=C)[O](20211)'],
    products = ['C=C=C(C)C(C)=O(25070)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(2.00399e+09,'s^-1'), n=0.37, Ea=(78.2471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad;XH_Rrad_De] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C=[C]C(C)C[C]=O(20109)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS31',
    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 = 'reaction32',
    reactants = ['C=[C]C(C)C(=C)[O](20211)'],
    products = ['C=C1CC(=O)C1C(24900)'],
    transitionState = 'TS32',
    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;Y_rad_out;Cpri_rad_out_2H]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH2]C(=C[C]=C)OC(25071)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction34',
    reactants = ['CH2(19)', 'C=[C]C(C)[C]=O(24862)'],
    products = ['C=[C]C(C)C(=C)[O](20211)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, 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 -3.5 to 0 kJ/mol."""),
)

network(
    label = '4194',
    isomers = [
        'C=[C]C(C)C(=C)[O](20211)',
    ],
    reactants = [
        ('CH2CO(28)', 'CH3CHCCH2(18175)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4194',
    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,
)

