species(
    label = 'C=C([CH]C)O[CH]C=O(24163)',
    structure = SMILES('[CH2]C(=CC)OC=C[O]'),
    E0 = (-16.4167,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,323.016,323.017,323.017,323.018],'cm^-1')),
        HinderedRotor(inertia=(0.241343,'amu*angstrom^2'), symmetry=1, barrier=(17.8697,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.241346,'amu*angstrom^2'), symmetry=1, barrier=(17.8697,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.24134,'amu*angstrom^2'), symmetry=1, barrier=(17.8696,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.241343,'amu*angstrom^2'), symmetry=1, barrier=(17.8697,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0462834,0.0737057,-4.20589e-05,-9.10935e-09,1.20111e-11,-1820.05,30.9992], Tmin=(100,'K'), Tmax=(947.86,'K')), NASAPolynomial(coeffs=[20.7442,0.0184808,-5.49684e-06,9.27356e-10,-6.57692e-14,-7186.75,-75.3597], Tmin=(947.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-16.4167,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=C(O)CJ) + radical(C=COJ)"""),
)

species(
    label = 'OCHCHO(48)',
    structure = SMILES('O=CC=O'),
    E0 = (-225.3,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,180,857.339,857.946,861.419,1717.87],'cm^-1')),
        HinderedRotor(inertia=(0.00964493,'amu*angstrom^2'), symmetry=1, barrier=(5.0669,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3660.03,'J/mol'), sigma=(4.01,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.68412,0.000478013,4.26391e-05,-5.79018e-08,2.31669e-11,-27198.5,4.51187], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[8.72507,0.00633097,-2.35575e-06,3.89783e-10,-2.37487e-14,-29102.4,-20.3904], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-225.3,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""OCHCHO""", 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 = 'CC=C1CC([CH][O])O1(25098)',
    structure = SMILES('CC=C1CC([CH][O])O1'),
    E0 = (118.489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.454905,0.0685025,-4.03481e-05,-2.06336e-09,7.82502e-12,14387.2,25.1516], Tmin=(100,'K'), Tmax=(939.368,'K')), NASAPolynomial(coeffs=[16.1354,0.0249844,-7.98716e-06,1.32094e-09,-8.85429e-14,10415.4,-54.9775], Tmin=(939.368,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(118.489,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(2methyleneoxetane) + radical(CCOJ) + radical(CCsJOH)"""),
)

species(
    label = '[CH2]C1([CH]C)OC=CO1(25099)',
    structure = SMILES('[CH2]C1([CH]C)OC=CO1'),
    E0 = (8.6774,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.241383,0.0407246,0.000138844,-2.60555e-07,1.18002e-10,1245.74,26.0256], Tmin=(100,'K'), Tmax=(904.846,'K')), NASAPolynomial(coeffs=[46.6428,-0.0275068,2.14845e-05,-4.28375e-09,2.81382e-13,-12930.2,-226.925], Tmin=(904.846,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(8.6774,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(CCJCO) + radical(CJC(C)OC)"""),
)

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 = '[CH2]C(=CC)OC=C=O(25100)',
    structure = SMILES('[CH2]C(=CC)OC=C=O'),
    E0 = (23.5965,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2120,512.5,787.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,274.099,274.148,274.903],'cm^-1')),
        HinderedRotor(inertia=(0.002243,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.266684,'amu*angstrom^2'), symmetry=1, barrier=(14.3115,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.266595,'amu*angstrom^2'), symmetry=1, barrier=(14.3064,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.267254,'amu*angstrom^2'), symmetry=1, barrier=(14.3088,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (111.119,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.452212,0.0759875,-7.69912e-05,4.15252e-08,-8.9991e-12,2967.52,28.9386], Tmin=(100,'K'), Tmax=(1116.04,'K')), NASAPolynomial(coeffs=[14.2075,0.0266875,-1.07307e-05,1.94487e-09,-1.32954e-13,-102.809,-38.9332], Tmin=(1116.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(23.5965,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-(Cdd-O2d)OsH) + radical(C=C(O)CJ)"""),
)

species(
    label = '[O]C=C[O](2537)',
    structure = SMILES('[O]C=C[O]'),
    E0 = (-18.8461,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,714.947,715.113],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.7018,-0.0027881,5.18222e-05,-5.96735e-08,2.03775e-11,-2247.83,13.3237], Tmin=(100,'K'), Tmax=(1035.3,'K')), NASAPolynomial(coeffs=[6.65087,0.0113883,-5.76543e-06,1.26602e-09,-9.87778e-14,-4228.83,-7.62441], Tmin=(1035.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-18.8461,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=COJ) + radical(C=COJ)"""),
)

species(
    label = '[CH2]C(=CC)OC=[C]O(25101)',
    structure = SMILES('[CH2]C(=CC)OC=[C]O'),
    E0 = (81.8649,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.604433,0.0876878,-9.05117e-05,4.67027e-08,-9.24167e-12,10023.4,35.0551], Tmin=(100,'K'), Tmax=(1333.82,'K')), NASAPolynomial(coeffs=[21.4152,0.0163103,-4.23306e-06,5.76135e-10,-3.3218e-14,4624.63,-75.738], Tmin=(1333.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(81.8649,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=CJO) + radical(C=C(O)CJ)"""),
)

species(
    label = 'C[C]=C(C)OC=C[O](25102)',
    structure = SMILES('C[C]=C(C)OC=C[O]'),
    E0 = (62.5084,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,1685,370,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,261.43,261.439,261.448,261.454],'cm^-1')),
        HinderedRotor(inertia=(0.3247,'amu*angstrom^2'), symmetry=1, barrier=(15.7475,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.324666,'amu*angstrom^2'), symmetry=1, barrier=(15.7478,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.324767,'amu*angstrom^2'), symmetry=1, barrier=(15.7475,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.324418,'amu*angstrom^2'), symmetry=1, barrier=(15.7476,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.00549511,0.0782694,-6.53542e-05,2.30934e-08,-1.64798e-12,7670.18,30.9301], Tmin=(100,'K'), Tmax=(1029.62,'K')), NASAPolynomial(coeffs=[18.3412,0.0231615,-8.56232e-06,1.5322e-09,-1.06073e-13,3039.7,-62.2149], Tmin=(1029.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(62.5084,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(Cds_S) + radical(C=COJ)"""),
)

species(
    label = '[CH2]C(=CC)O[C]=CO(25103)',
    structure = SMILES('[CH2]C(=CC)O[C]=CO'),
    E0 = (81.8649,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.604433,0.0876878,-9.05117e-05,4.67027e-08,-9.24167e-12,10023.4,35.0551], Tmin=(100,'K'), Tmax=(1333.82,'K')), NASAPolynomial(coeffs=[21.4152,0.0163103,-4.23306e-06,5.76135e-10,-3.3218e-14,4624.63,-75.738], Tmin=(1333.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(81.8649,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=C(O)CJ) + radical(C=CJO)"""),
)

species(
    label = 'CC=C(C)O[C]=C[O](25104)',
    structure = SMILES('CC=C(C)O[C]=C[O]'),
    E0 = (64.4108,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,1685,370,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,269.283,269.284,269.286,269.288],'cm^-1')),
        HinderedRotor(inertia=(0.00232478,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.278193,'amu*angstrom^2'), symmetry=1, barrier=(14.3156,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.278211,'amu*angstrom^2'), symmetry=1, barrier=(14.3156,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.278211,'amu*angstrom^2'), symmetry=1, barrier=(14.3156,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.266433,0.0751482,-6.60904e-05,3.01675e-08,-5.51839e-12,7887.02,32.652], Tmin=(100,'K'), Tmax=(1312.6,'K')), NASAPolynomial(coeffs=[16.2734,0.0263685,-1.03459e-05,1.85477e-09,-1.25859e-13,3684.91,-48.9262], Tmin=(1312.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(64.4108,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO)"""),
)

species(
    label = 'C=C[C](C)OC=C[O](20998)',
    structure = SMILES('[CH2]C=C(C)OC=C[O]'),
    E0 = (-23.8342,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0945199,0.0705151,-2.97191e-05,-2.24906e-08,1.65788e-11,-2712.03,30.4172], Tmin=(100,'K'), Tmax=(956.944,'K')), NASAPolynomial(coeffs=[21.3979,0.0183223,-5.67703e-06,1.00606e-09,-7.38422e-14,-8476.75,-80.2389], Tmin=(956.944,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-23.8342,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(Allyl_P) + radical(C=COJ)"""),
)

species(
    label = 'CC=C(C)OC=[C][O](25105)',
    structure = SMILES('CC=C(C)O[CH][C]=O'),
    E0 = (18.6853,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3025,407.5,1350,352.5,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1855,455,950,3010,987.5,1337.5,450,1655,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.30513,0.0863394,-8.61324e-05,4.28263e-08,-8.33334e-12,2409.35,30.3112], Tmin=(100,'K'), Tmax=(1254.8,'K')), NASAPolynomial(coeffs=[20.0925,0.0213163,-8.40252e-06,1.52861e-09,-1.05337e-13,-2709.59,-72.725], Tmin=(1254.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(18.6853,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(CsCJ=O) + radical(CCsJOC(O))"""),
)

species(
    label = '[CH2]C(=[C]C)OC=CO(25106)',
    structure = SMILES('[CH2]C(=[C]C)OC=CO'),
    E0 = (79.9625,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.10013,0.0934939,-9.87474e-05,5.06164e-08,-9.7593e-12,9816.87,34.1807], Tmin=(100,'K'), Tmax=(1431.26,'K')), NASAPolynomial(coeffs=[24.1992,0.011848,-1.71372e-06,7.81748e-11,1.19579e-15,3695.5,-93.0304], Tmin=(1431.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(79.9625,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(Cds_S) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2][C](C=C)OC=CO(21005)',
    structure = SMILES('[CH2]C=C([CH2])OC=CO'),
    E0 = (-6.38014,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.350468,0.0779735,-3.59953e-05,-3.02239e-08,2.36156e-11,-594.204,31.2954], Tmin=(100,'K'), Tmax=(914.811,'K')), NASAPolynomial(coeffs=[26.25,0.00881157,1.00121e-07,-1.90118e-10,1.17762e-14,-7433.96,-105.451], Tmin=(914.811,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.38014,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(Allyl_P) + radical(C=C(O)CJ)"""),
)

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 = 'CHCHO(47)',
    structure = SMILES('[CH]=C[O]'),
    E0 = (245.848,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.11,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.06864,0.0187233,-1.21319e-05,-3.33727e-10,2.32882e-12,29739.4,14.7866], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.96288,0.00799899,-4.30606e-06,1.11076e-09,-1.11415e-13,28725.6,-5.17392], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(245.848,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CHCHO""", 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 = 'CC1C[C]1OC=C[O](25107)',
    structure = SMILES('CC1C[C]1OC=C[O]'),
    E0 = (40.7301,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0626925,0.059849,2.40957e-05,-9.62554e-08,4.73904e-11,5065.21,28.308], Tmin=(100,'K'), Tmax=(927.719,'K')), NASAPolynomial(coeffs=[28.8459,0.00459205,2.12388e-06,-4.74395e-10,2.34227e-14,-3238,-124.362], Tmin=(927.719,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(40.7301,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Cyclopropane) + radical(C2CsJOC(O)) + radical(C=COJ)"""),
)

species(
    label = '[CH2]C(=CC)OC1[CH]O1(25108)',
    structure = SMILES('[CH2]C(=CC)OC1[CH]O1'),
    E0 = (68.6476,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.41233,0.0907401,-9.04271e-05,4.45961e-08,-8.12592e-12,8475.63,33.0227], Tmin=(100,'K'), Tmax=(1610.35,'K')), NASAPolynomial(coeffs=[21.6475,0.0137029,-2.64591e-07,-3.49423e-10,3.45411e-14,3610.63,-81.26], Tmin=(1610.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(68.6476,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Ethylene_oxide) + radical(CCsJO) + radical(C=C(O)CJ)"""),
)

species(
    label = 'CC=C1CC([O])[CH]O1(25109)',
    structure = SMILES('CC=C1CC([O])[CH]O1'),
    E0 = (66.0389,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.664011,0.0498459,3.47131e-05,-9.33351e-08,4.28072e-11,8084.33,26.5355], Tmin=(100,'K'), Tmax=(939.93,'K')), NASAPolynomial(coeffs=[23.1238,0.0137399,-2.57994e-06,4.35345e-10,-3.90435e-14,1235.02,-94.4039], Tmin=(939.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(66.0389,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cyclopentane) + radical(CC(C)OJ) + radical(CCsJOC(O))"""),
)

species(
    label = '[CH2][C]1OC=COC1C(25110)',
    structure = SMILES('C=C1O[CH][CH]OC1C'),
    E0 = (37.3717,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.000175422,0.0606974,2.23171e-05,-8.75202e-08,4.0893e-11,4663.39,24.1697], Tmin=(100,'K'), Tmax=(970.121,'K')), NASAPolynomial(coeffs=[28.203,0.0108883,-3.45408e-06,8.24163e-10,-7.57686e-14,-3936.8,-127.159], Tmin=(970.121,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(37.3717,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cyclohexanone) + radical(CCsJOC(O)) + radical(CCsJOCs)"""),
)

species(
    label = 'CC=C(C)OC=C=O(25111)',
    structure = SMILES('CC=C(C)OC=C=O'),
    E0 = (-135.32,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.659408,0.073413,-6.65964e-05,3.28545e-08,-6.70522e-12,-16154.9,27.5062], Tmin=(100,'K'), Tmax=(1158.34,'K')), NASAPolynomial(coeffs=[12.4015,0.0328651,-1.40887e-05,2.63451e-09,-1.8297e-13,-18875.2,-30.8686], Tmin=(1158.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-135.32,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-(Cdd-O2d)OsH)"""),
)

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 = '[CH2]C(=C)OC=C[O](25112)',
    structure = SMILES('[CH2]C(=C)OC=C[O]'),
    E0 = (19.6089,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,310.218,310.222,310.245,310.281],'cm^-1')),
        HinderedRotor(inertia=(0.322575,'amu*angstrom^2'), symmetry=1, barrier=(22.0325,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.32289,'amu*angstrom^2'), symmetry=1, barrier=(22.031,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.322664,'amu*angstrom^2'), symmetry=1, barrier=(22.0313,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.722318,0.0577637,-2.0106e-05,-2.95378e-08,1.97198e-11,2489.68,26.0746], Tmin=(100,'K'), Tmax=(924.911,'K')), NASAPolynomial(coeffs=[20.5909,0.00892858,-1.06009e-06,9.23418e-11,-8.71238e-15,-2772.16,-76.8055], Tmin=(924.911,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(19.6089,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=COJ) + radical(C=C(O)CJ)"""),
)

species(
    label = 'CC=C1COC=CO1(25113)',
    structure = SMILES('CC=C1COC=CO1'),
    E0 = (-231.41,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.14488,0.0327157,9.03499e-05,-1.47349e-07,5.98428e-11,-27702.2,20.5138], Tmin=(100,'K'), Tmax=(960.644,'K')), NASAPolynomial(coeffs=[22.5899,0.0188873,-5.89419e-06,1.21848e-09,-1.02238e-13,-35304.5,-100.209], Tmin=(960.644,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-231.41,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Cyclohexane)"""),
)

species(
    label = '[CH2]C(=O)C(C)C=C[O](25114)',
    structure = SMILES('C=C([O])C(C)C=C[O]'),
    E0 = (-88.9038,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0403535,0.0760235,-5.34885e-05,5.7818e-09,6.02796e-12,-10540.1,29.4493], Tmin=(100,'K'), Tmax=(957.066,'K')), NASAPolynomial(coeffs=[19.4988,0.0203816,-6.53519e-06,1.11496e-09,-7.73569e-14,-15441,-69.7178], Tmin=(957.066,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-88.9038,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=COJ)"""),
)

species(
    label = 'C=C([CH]C)C([O])C=O(24162)',
    structure = SMILES('[CH2]C(=CC)C([O])C=O'),
    E0 = (49.8142,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.630735,0.0685579,-5.30175e-05,2.11276e-08,-3.4306e-12,6116.93,31.977], Tmin=(100,'K'), Tmax=(1441.58,'K')), NASAPolynomial(coeffs=[14.7934,0.0292604,-1.21276e-05,2.21791e-09,-1.51271e-13,2033.6,-41.5295], Tmin=(1441.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(49.8142,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(C=OCOJ) + radical(Allyl_P)"""),
)

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 = 'CC=[C]OC=C[O](25115)',
    structure = SMILES('CC=[C]OC=C[O]'),
    E0 = (106.202,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,193.865,193.867,193.874,193.882],'cm^-1')),
        HinderedRotor(inertia=(0.739406,'amu*angstrom^2'), symmetry=1, barrier=(19.7218,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.739357,'amu*angstrom^2'), symmetry=1, barrier=(19.7219,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.739409,'amu*angstrom^2'), symmetry=1, barrier=(19.7221,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.927179,0.0560841,-2.60768e-05,-1.52365e-08,1.24667e-11,12894.3,28.2725], Tmin=(100,'K'), Tmax=(946.236,'K')), NASAPolynomial(coeffs=[17.5438,0.0140053,-4.01939e-06,6.7884e-10,-4.90135e-14,8488.79,-57.6375], Tmin=(946.236,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(106.202,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO)"""),
)

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 = '[CH]=COC([CH2])=CC(24994)',
    structure = SMILES('[CH]=COC([CH2])=CC'),
    E0 = (298.009,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,291.435],'cm^-1')),
        HinderedRotor(inertia=(0.646571,'amu*angstrom^2'), symmetry=1, barrier=(14.8659,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0147264,'amu*angstrom^2'), symmetry=1, barrier=(14.8608,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.64612,'amu*angstrom^2'), symmetry=1, barrier=(14.8556,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.64589,'amu*angstrom^2'), symmetry=1, barrier=(14.8503,'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=[0.450003,0.0701129,-6.30764e-05,2.96183e-08,-5.53483e-12,35976.7,28.6876], Tmin=(100,'K'), Tmax=(1295.56,'K')), NASAPolynomial(coeffs=[15.777,0.0227913,-8.28752e-06,1.42515e-09,-9.45052e-14,32005.3,-49.2252], Tmin=(1295.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(298.009,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2]C1([CH]C)OC1C=O(25116)',
    structure = SMILES('[CH2]C1([CH]C)OC1C=O'),
    E0 = (124.804,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.904961,0.0827159,-7.77189e-05,3.73155e-08,-6.70248e-12,15208.7,34.5738], Tmin=(100,'K'), Tmax=(1622.3,'K')), NASAPolynomial(coeffs=[18.9126,0.0174028,-2.11962e-06,-1.51834e-12,1.13497e-14,10943.4,-63.9515], Tmin=(1622.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(124.804,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsOs) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + ring(Ethylene_oxide) + radical(CCJCO) + radical(CJC(C)OC)"""),
)

species(
    label = '[CH2]C(=CC)OC[C]=O(25117)',
    structure = SMILES('[CH2]C(=CC)OC[C]=O'),
    E0 = (-16.3255,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0100288,0.0777241,-6.35642e-05,2.127e-08,-1.10499e-12,-1811.14,30.3933], Tmin=(100,'K'), Tmax=(1037.73,'K')), NASAPolynomial(coeffs=[18.5611,0.0229821,-8.66868e-06,1.5708e-09,-1.09541e-13,-6564.01,-64.1412], Tmin=(1037.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-16.3255,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(CsCJ=O) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2]C(=[C]C)OCC=O(25118)',
    structure = SMILES('[CH2]C(=[C]C)OCC=O'),
    E0 = (66.8454,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,1685,370,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0778345,0.0819777,-7.86952e-05,3.85504e-08,-7.4585e-12,8192.94,30.5054], Tmin=(100,'K'), Tmax=(1256.33,'K')), NASAPolynomial(coeffs=[18.2292,0.0236909,-9.10384e-06,1.62225e-09,-1.10143e-13,3592.98,-61.9931], Tmin=(1256.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(66.8454,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(C=C(O)CJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2][C](C=C)OCC=O(21018)',
    structure = SMILES('[CH2]C=C([CH2])OCC=O'),
    E0 = (-19.4972,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.00860457,0.0742975,-4.35657e-05,-5.94674e-09,1.00895e-11,-2189.16,29.9993], Tmin=(100,'K'), Tmax=(972.214,'K')), NASAPolynomial(coeffs=[20.7037,0.0197898,-6.73911e-06,1.21565e-09,-8.76177e-14,-7661.16,-76.7063], Tmin=(972.214,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-19.4972,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(Allyl_P) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2][C]1OC(C=O)C1C(25119)',
    structure = SMILES('[CH2][C]1OC(C=O)C1C'),
    E0 = (109.016,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0346465,0.0718134,-6.06522e-05,2.80545e-08,-5.07906e-12,13267.5,30.9657], Tmin=(100,'K'), Tmax=(1522,'K')), NASAPolynomial(coeffs=[15.0987,0.0243597,-6.13455e-06,7.80114e-10,-4.14434e-14,9592.77,-45.0449], Tmin=(1522,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(109.016,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + ring(Oxetane) + radical(C2CsJOCs) + radical(CJC(C)OC)"""),
)

species(
    label = 'CC=C1CO[CH][CH]O1(25120)',
    structure = SMILES('CC=C1CO[CH][CH]O1'),
    E0 = (43.6625,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.111586,0.0648279,-5.15332e-06,-4.84333e-08,2.46037e-11,5409.76,23.8452], Tmin=(100,'K'), Tmax=(995.493,'K')), NASAPolynomial(coeffs=[23.6578,0.0182611,-7.38003e-06,1.5385e-09,-1.20841e-13,-1658.88,-101.602], Tmin=(995.493,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(43.6625,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cyclohexanone) + radical(CCsJOC(O)) + radical(CCsJOCs)"""),
)

species(
    label = 'CC=C1CC(C=O)O1(25121)',
    structure = SMILES('CC=C1CC(C=O)O1'),
    E0 = (-207.897,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.07605,0.0400893,5.75628e-05,-1.15521e-07,5.10124e-11,-24876.5,24.2967], Tmin=(100,'K'), Tmax=(924.459,'K')), NASAPolynomial(coeffs=[21.4986,0.0141312,-1.57851e-06,1.51187e-10,-1.62164e-14,-31319.2,-87.0495], Tmin=(924.459,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-207.897,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(2methyleneoxetane)"""),
)

species(
    label = 'C=CC(=C)OC=C[O](20996)',
    structure = SMILES('C=CC(=C)OC=C[O]'),
    E0 = (-50.8446,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.10654,'amu*angstrom^2'), symmetry=1, barrier=(25.4416,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.10626,'amu*angstrom^2'), symmetry=1, barrier=(25.435,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.10694,'amu*angstrom^2'), symmetry=1, barrier=(25.4507,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (111.119,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0721115,0.0700815,-2.9625e-05,-2.71398e-08,1.98359e-11,-5958.78,28.4265], Tmin=(100,'K'), Tmax=(936.198,'K')), NASAPolynomial(coeffs=[23.2847,0.0119979,-2.40464e-06,3.63128e-10,-2.89193e-14,-12106,-91.6488], Tmin=(936.198,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-50.8446,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=COJ)"""),
)

species(
    label = '[CH2]CC(=C)OC=C[O](25122)',
    structure = SMILES('[CH2]CC(=C)OC=C[O]'),
    E0 = (43.2931,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,350,440,435,1725,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.133192,0.0700007,-3.04737e-05,-2.09892e-08,1.59334e-11,5359.82,32.8907], Tmin=(100,'K'), Tmax=(957.155,'K')), NASAPolynomial(coeffs=[21.16,0.0181324,-5.61166e-06,9.9333e-10,-7.28122e-14,-314.597,-76.246], Tmin=(957.155,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(43.2931,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=COJ) + radical(RCCJ)"""),
)

species(
    label = '[CH]=C(CC)OC=C[O](25123)',
    structure = SMILES('[CH]=C(CC)OC=C[O]'),
    E0 = (85.1429,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,300.413,300.413,300.413,300.413],'cm^-1')),
        HinderedRotor(inertia=(0.282239,'amu*angstrom^2'), symmetry=1, barrier=(18.0751,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.282239,'amu*angstrom^2'), symmetry=1, barrier=(18.0751,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.282239,'amu*angstrom^2'), symmetry=1, barrier=(18.0751,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.282239,'amu*angstrom^2'), symmetry=1, barrier=(18.0751,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0202286,0.0728131,-3.67601e-05,-1.5757e-08,1.44119e-11,10397,31.9127], Tmin=(100,'K'), Tmax=(955.11,'K')), NASAPolynomial(coeffs=[21.6291,0.0175559,-5.32435e-06,9.32087e-10,-6.81347e-14,4661.8,-79.7599], Tmin=(955.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(85.1429,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=COJ) + radical(Cds_P)"""),
)

species(
    label = 'C=C(CC)O[C]=C[O](25124)',
    structure = SMILES('C=C(CC)O[C]=C[O]'),
    E0 = (77.7909,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.269048,0.0714422,-4.8264e-05,7.11804e-09,3.57818e-12,9499.73,33.7459], Tmin=(100,'K'), Tmax=(1011.2,'K')), NASAPolynomial(coeffs=[17.5343,0.0240368,-8.93308e-06,1.61884e-09,-1.13476e-13,4939.94,-55.0225], Tmin=(1011.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(77.7909,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO) + radical(C=COJ)"""),
)

species(
    label = 'C=C(CC)OC=[C][O](25125)',
    structure = SMILES('C=C(CC)O[CH][C]=O'),
    E0 = (32.0654,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1855,455,950,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.28115,0.0823807,-6.74092e-05,1.85811e-08,1.29064e-12,4021.11,31.3283], Tmin=(100,'K'), Tmax=(1004.29,'K')), NASAPolynomial(coeffs=[21.4695,0.0188073,-6.8952e-06,1.27165e-09,-9.12865e-14,-1510.49,-79.4884], Tmin=(1004.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(32.0654,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCsJOC(O)) + radical(CsCJ=O)"""),
)

species(
    label = '[CH]=C([CH]C)OC=CO(25126)',
    structure = SMILES('[CH]C(=CC)OC=CO'),
    E0 = (53.8885,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.310398,0.0798297,-4.10366e-05,-1.6238e-08,1.56981e-11,6650.18,31.2887], Tmin=(100,'K'), Tmax=(939.662,'K')), NASAPolynomial(coeffs=[22.263,0.020844,-6.1094e-06,1.00629e-09,-7.04595e-14,769.749,-84.9269], Tmin=(939.662,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.8885,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C=C1O[CH]C([O])C1C(25127)',
    structure = SMILES('C=C1O[CH]C([O])C1C'),
    E0 = (70.3123,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.653504,0.0465237,5.20746e-05,-1.17119e-07,5.27911e-11,8602.08,25.3805], Tmin=(100,'K'), Tmax=(931.901,'K')), NASAPolynomial(coeffs=[25.3661,0.00969734,-1.11139e-07,-4.79482e-11,-6.61168e-15,989.267,-108.234], Tmin=(931.901,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(70.3123,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(CCsJOC(O)) + radical(CC(C)OJ)"""),
)

species(
    label = 'C=C(CC)OC=C=O(25128)',
    structure = SMILES('C=C(CC)OC=C=O'),
    E0 = (-121.94,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.265684,0.0742673,-6.40833e-05,2.85876e-08,-5.10437e-12,-14525,30.0281], Tmin=(100,'K'), Tmax=(1344.22,'K')), NASAPolynomial(coeffs=[16.5352,0.0258539,-1.00594e-05,1.79442e-09,-1.21329e-13,-18899,-53.2757], Tmin=(1344.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-121.94,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + group(Cds-(Cdd-O2d)OsH)"""),
)

species(
    label = 'C=CC(=C)OC=CO(21012)',
    structure = SMILES('C=CC(=C)OC=CO'),
    E0 = (-192.307,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.338915,0.077033,-3.28872e-05,-3.36822e-08,2.47989e-11,-22955.9,28.4924], Tmin=(100,'K'), Tmax=(918.145,'K')), NASAPolynomial(coeffs=[26.593,0.008219,2.71038e-07,-2.03846e-10,1.16832e-14,-29946.4,-110.275], Tmin=(918.145,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-192.307,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C1OC=COC1C(25129)',
    structure = SMILES('C=C1OC=COC1C'),
    E0 = (-237.701,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.02261,0.0286965,0.000117526,-1.86224e-07,7.61315e-11,-28448,20.185], Tmin=(100,'K'), Tmax=(950.578,'K')), NASAPolynomial(coeffs=[27.2759,0.011281,-1.83595e-06,4.73315e-10,-5.46344e-14,-37643.5,-127.256], Tmin=(950.578,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-237.701,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclohexane)"""),
)

species(
    label = 'C[CH]C(=O)CC=C[O](25130)',
    structure = SMILES('CC=C([O])CC=C[O]'),
    E0 = (-91.3596,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.302324,0.0675266,-2.92047e-05,-1.94129e-08,1.49226e-11,-10842.4,30.7288], Tmin=(100,'K'), Tmax=(952.576,'K')), NASAPolynomial(coeffs=[19.6721,0.0194868,-5.98917e-06,1.03425e-09,-7.40263e-14,-16043.3,-69.7077], Tmin=(952.576,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-91.3596,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=C(C)OJ) + radical(C=COJ)"""),
)

species(
    label = 'CHCH3(T)(95)',
    structure = SMILES('[CH]C'),
    E0 = (343.893,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,592.414,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00438699,'amu*angstrom^2'), symmetry=1, barrier=(26.7685,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.82363,-0.000909515,3.2138e-05,-3.7348e-08,1.3309e-11,41371.4,7.10948], Tmin=(100,'K'), Tmax=(960.812,'K')), NASAPolynomial(coeffs=[4.30487,0.00943069,-3.27559e-06,5.95121e-10,-4.27307e-14,40709.1,1.84202], Tmin=(960.812,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(343.893,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CHCH3(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C=[C]O[CH]C=O(4560)',
    structure = SMILES('C=[C]OC=C[O]'),
    E0 = (142.228,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,1685,370,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.1247,'amu*angstrom^2'), symmetry=1, barrier=(25.859,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.12813,'amu*angstrom^2'), symmetry=1, barrier=(25.9379,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.59936,0.0401881,-4.28585e-06,-3.54569e-08,2.00889e-11,17204.2,24.0548], Tmin=(100,'K'), Tmax=(921.403,'K')), NASAPolynomial(coeffs=[17.409,0.00442144,4.3571e-07,-1.6052e-10,8.40457e-15,12895.7,-58.4944], Tmin=(921.403,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(142.228,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO) + radical(C=COJ)"""),
)

species(
    label = '[CH]=C([CH]C)OCC=O(25131)',
    structure = SMILES('[CH]C(=CC)OCC=O'),
    E0 = (40.7714,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.00760866,0.0767303,-5.01449e-05,9.20093e-09,2.10635e-12,5057.7,30.1996], Tmin=(100,'K'), Tmax=(1070.36,'K')), NASAPolynomial(coeffs=[17.4171,0.0306688,-1.22987e-05,2.26115e-09,-1.57499e-13,235.982,-60.1484], Tmin=(1070.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(40.7714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C=CC(=C)OCC=O(21023)',
    structure = SMILES('C=CC(=C)OCC=O'),
    E0 = (-205.424,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.022786,0.0733196,-4.02931e-05,-9.67656e-09,1.1419e-11,-24550.9,27.1873], Tmin=(100,'K'), Tmax=(974.191,'K')), NASAPolynomial(coeffs=[21.0589,0.0191779,-6.55751e-06,1.19949e-09,-8.75143e-14,-30179.1,-81.5996], Tmin=(974.191,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-205.424,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsH) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C1OC(C=O)C1C(25132)',
    structure = SMILES('C=C1OC(C=O)C1C'),
    E0 = (-203.623,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.127,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.06387,0.0367829,7.4892e-05,-1.39307e-07,6.10213e-11,-24358.7,23.1479], Tmin=(100,'K'), Tmax=(919.103,'K')), NASAPolynomial(coeffs=[23.7661,0.0100464,9.14442e-07,-3.37775e-10,1.66834e-14,-31575.7,-101.021], Tmin=(919.103,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-203.623,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + ring(2methyleneoxetane)"""),
)

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 = (-16.4167,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (118.489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (62.9268,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (267.883,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (131.354,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (244.644,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (224.429,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (232.21,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (127.778,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (133.37,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (58.5845,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (257.204,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (90.4843,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (342.21,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (298.109,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (214.8,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (165.376,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (66.0389,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (96.6015,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (8.55655,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (439.471,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-8.21606,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (297.383,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (297.383,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (487.765,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (541.014,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (124.804,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (157.513,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (117.249,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (111.154,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (61.6149,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (110.222,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (71.6656,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (-8.50894,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (160.948,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (157.098,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (230.328,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (122.1,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (75.4707,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (172.039,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (70.3123,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (-8.0487,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (8.55655,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (-8.8855,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (297.383,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (486.12,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (85.08,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS48',
    E0 = (22.8083,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS49',
    E0 = (-8.50894,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['OCHCHO(48)', '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([CH]C)O[CH]C=O(24163)'],
    products = ['CC=C1CC([CH][O])O1(25098)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.20551e+07,'s^-1'), n=1.225, Ea=(134.906,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 134.1 to 134.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['[CH2]C1([CH]C)OC=CO1(25099)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(3.49749e+08,'s^-1'), n=0.656505, Ea=(79.3435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SMS_D;doublebond_intra;radadd_intra] for rate rule [R6_SMS_D;doublebond_intra_HNd;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[CH2]C(=CC)OC=C=O(25100)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.54607e+06,'m^3/(mol*s)'), n=0.466452, Ea=(32.4943,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 188 used for Ck_O;HJ
Exact match found for rate rule [Ck_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[O]C=C[O](2537)', 'CH3CHCCH2(18175)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.000667976,'m^3/(mol*s)'), n=2.36273, Ea=(4.5849,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Cds;OJ_sec] for rate rule [Ca_Cds-HH;O_rad/OneDe]
Euclidian distance = 2.82842712475
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2]C(=CC)OC=[C]O(25101)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(4.96519e+09,'s^-1'), n=1.05826, Ea=(162.779,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;XH_out] for rate rule [R2H_S;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C[C]=C(C)OC=C[O](25102)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(7.74e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 198 used for R3H_DS;Cd_rad_out_Cs;Cs_H_out_2H
Exact match found for rate rule [R3H_DS;Cd_rad_out_Cs;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]C(=CC)O[C]=CO(25103)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(4.96975e+09,'s^-1'), n=0.933333, Ea=(150.345,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleNd;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleNd;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['CC=C(C)O[C]=C[O](25104)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(60051,'s^-1'), n=2.135, Ea=(63.3667,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SS(Cd)S;Y_rad_out;Cs_H_out_2H] + [R4H_RSS;Cd_rad_out;Cs_H_out] for rate rule [R4H_SS(Cd)S;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['C=C[C](C)OC=C[O](20998)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(800000,'s^-1'), n=1.81, Ea=(149.787,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 101 used for R4H_SDS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R4H_SDS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['CC=C(C)OC=[C][O](25105)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(263079,'s^-1'), n=1.73643, Ea=(39.8993,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_2H] for rate rule [R5H_DSSS;Cd_rad_out;Cs_H_out_2H]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]C(=[C]C)OC=CO(25106)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(8.44313e+09,'s^-1'), n=0.985167, Ea=(177.241,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cs;XH_out] for rate rule [R6H_RSSMS;Cd_rad_out_Cs;O_H_out]
Euclidian distance = 3.16227766017
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['[CH2][C](C=C)OC=CO(21005)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(5.85e+08,'s^-1'), n=0, Ea=(106.901,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 143 used for R7H;O_rad_out;Cs_H_out_2H
Exact match found for rate rule [R7H;O_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[O]C=C[O](2537)', 'C=[C][CH]C(18176)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(3.27681e+06,'m^3/(mol*s)'), n=0.151, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_rad/OneDe;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction15',
    reactants = ['CHCHO(47)', 'C=C([O])[CH]C(2399)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.63841e+06,'m^3/(mol*s)'), n=0.151, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_rad/OneDe] for rate rule [Cd_rad;O_rad/OneDe]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction16',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['CC1C[C]1OC=C[O](25107)'],
    transitionState = 'TS16',
    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;radadd_intra_cs] for rate rule [R3_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['[CH2]C(=CC)OC1[CH]O1(25108)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(2.42595e+10,'s^-1'), n=0.7335, Ea=(181.793,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_pri;radadd_intra] for rate rule [R3_D;doublebond_intra_pri_HNd_O;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['CC=C1CC([O])[CH]O1(25109)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(4.47079e+07,'s^-1'), n=0.909323, Ea=(82.4556,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic
Ea raised from 79.4 to 82.5 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction19',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['[CH2][C]1OC=COC1C(25110)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(3.68243e+09,'s^-1'), n=0.4695, Ea=(113.018,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SDS_D;doublebond_intra;radadd_intra] for rate rule [R6_SDS_D;doublebond_intra;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['CC=C(C)OC=C=O(25111)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction21',
    reactants = ['CH2(S)(23)', '[CH2]C(=C)OC=C[O](25112)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(7.94e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.324, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 4 used for carbene;Cd_pri
Exact match found for rate rule [carbene;Cd_pri]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: 1,2_Insertion_carbene
Ea raised from -3.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction22',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['CC=C1COC=CO1(25113)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(2.53377e+11,'s^-1'), n=0.0685, Ea=(8.20064,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6;C_rad_out_2H;Ypri_rad_out] + [R6_SSSDS;C_rad_out_single;Ypri_rad_out] for rate rule [R6_SSSDS;C_rad_out_2H;Opri_rad]
Euclidian distance = 1.41421356237
family: Birad_recombination"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['[CH2]C(=O)C(C)C=C[O](25114)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond;R_O_C] for rate rule [R_ROR;R1_doublebond_CHCH3;R2_doublebond;R_O_C]
Euclidian distance = 2.0
family: ketoenol"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['C=C([CH]C)C([O])C=O(24162)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond_H;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction25',
    reactants = ['CH2(19)', 'CC=[C]OC=C[O](25115)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS25',
    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 [Cd_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction26',
    reactants = ['O(4)', '[CH]=COC([CH2])=CC(24994)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_pri_rad;O_birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction27',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['[CH2]C1([CH]C)OC1C=O(25116)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(4.09878e+09,'s^-1'), n=0.42, Ea=(141.22,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4_S_D;doublebond_intra;radadd_intra_csHDe] + [R4_S_D;doublebond_intra_HNd;radadd_intra_cs] for rate rule [R4_S_D;doublebond_intra_HNd;radadd_intra_csHDe]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic
Ea raised from 140.6 to 141.2 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction28',
    reactants = ['OCHCHO(48)', 'C=[C][CH]C(18176)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1.2635,'m^3/(mol*s)'), n=2.48, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-DeH;YJ] for rate rule [Od_CO-DeH;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH2]C(=CC)OC[C]=O(25117)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(0.00141351,'s^-1'), n=4.515, Ea=(133.574,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_H/NonDeO] for rate rule [R2H_S;CO_rad_out;Cs_H_out_H/NonDeO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2]C(=[C]C)OCC=O(25118)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_single;Cs_H_out_H/OneDe] for rate rule [R4H_DSS;Cd_rad_out_Cs;Cs_H_out_H/CO]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['[CH2][C](C=C)OCC=O(21018)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(634768,'s^-1'), n=1.77, Ea=(78.0316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSMS;C_rad_out_single;Cs_H_out_2H] for rate rule [R5H_SSMS;C_rad_out_H/OneDe;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['[CH2][C]1OC(C=O)C1C(25119)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(8.33681e+07,'s^-1'), n=1.1093, Ea=(126.639,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra;radadd_intra_cs] for rate rule [R4_S_D;doublebond_intra;radadd_intra_csHCO]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction33',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['CC=C1CO[CH][CH]O1(25120)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(5.8912e+08,'s^-1'), n=0.529986, Ea=(88.0823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_linear;multiplebond_intra;radadd_intra_cs2H] for rate rule [R6_linear;carbonyl_intra_H;radadd_intra_cs2H]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction34',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['CC=C1CC(C=O)O1(25121)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_H/OneDe;Cpri_rad_out_2H] + [R4_SSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_H/OneDe;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction35',
    reactants = ['H(3)', 'C=CC(=C)OC=C[O](20996)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(2.31e+08,'cm^3/(mol*s)'), n=1.64, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2544 used for Cds-HH_Cds-CdH;HJ
Exact match found for rate rule [Cds-HH_Cds-CdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -2.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction36',
    reactants = ['[CH2]CC(=C)OC=C[O](25122)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(1.72e+06,'s^-1'), n=1.99, Ea=(113.805,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 84 used for R2H_S;C_rad_out_2H;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction37',
    reactants = ['[CH]=C(CC)OC=C[O](25123)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 194 used for R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC
Exact match found for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction38',
    reactants = ['C=C(CC)O[C]=C[O](25124)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Cd_rad_out;Cs_H_out_1H] for rate rule [R4H_SS(Cd)S;Cd_rad_out_Cd;Cs_H_out_H/NonDeC]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction39',
    reactants = ['C=C(CC)OC=[C][O](25125)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(366176,'s^-1'), n=1.54456, Ea=(43.4053,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5H_DSSS;Cd_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction40',
    reactants = ['[CH]=C([CH]C)OC=CO(25126)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(173703,'s^-1'), n=1.89007, Ea=(118.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;Cd_rad_out_singleH;XH_out] + [R6H_RSSMS;Y_rad_out;XH_out] for rate rule [R6H_RSSMS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 3.16227766017
family: intra_H_migration"""),
)

reaction(
    label = 'reaction41',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['C=C1O[CH]C([O])C1C(25127)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(4.64e+06,'s^-1'), n=1.15, Ea=(86.729,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra_pri;radadd_intra_csHCs]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic
Ea raised from 83.4 to 86.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction42',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['C=C(CC)OC=C=O(25128)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction43',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['C=CC(=C)OC=CO(21012)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction44',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['C=C1OC=COC1C(25129)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSSDS;C_rad_out_1H;Ypri_rad_out] for rate rule [R6_SSSDS;C_rad_out_H/NonDeC;Opri_rad]
Euclidian distance = 1.41421356237
family: Birad_recombination"""),
)

reaction(
    label = 'reaction45',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['C[CH]C(=O)CC=C[O](25130)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction46',
    reactants = ['CHCH3(T)(95)', 'C=[C]O[CH]C=O(4560)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS46',
    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 [Cd_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction47',
    reactants = ['[CH]=C([CH]C)OCC=O(25131)'],
    products = ['C=C([CH]C)O[CH]C=O(24163)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_H/OneDe] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_H/CO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction48',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['C=CC(=C)OCC=O(21023)'],
    transitionState = 'TS48',
    kinetics = Arrhenius(A=(5.55988e+09,'s^-1'), n=0.137, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad_De;XH_Rrad] for rate rule [R5radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction49',
    reactants = ['C=C([CH]C)O[CH]C=O(24163)'],
    products = ['C=C1OC(C=O)C1C(25132)'],
    transitionState = 'TS49',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_H/OneDe;Cpri_rad_out_single] + [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_H/OneDe;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.82842712475
family: Birad_recombination"""),
)

network(
    label = '4220',
    isomers = [
        'C=C([CH]C)O[CH]C=O(24163)',
    ],
    reactants = [
        ('OCHCHO(48)', 'CH3CHCCH2(18175)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4220',
    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,
)

