species(
    label = '[CH]=C(O)O[C]=C(1111)',
    structure = SMILES('[CH]=C(O)O[C]=C'),
    E0 = (299.517,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,1685,370,3615,1277.5,1000,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,264.648,264.962],'cm^-1')),
        HinderedRotor(inertia=(0.278345,'amu*angstrom^2'), symmetry=1, barrier=(13.8605,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.278432,'amu*angstrom^2'), symmetry=1, barrier=(13.8608,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.279018,'amu*angstrom^2'), symmetry=1, barrier=(13.8602,'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=[1.343,0.0596436,-7.95332e-05,5.45447e-08,-1.46568e-11,36118.2,23.8989], Tmin=(100,'K'), Tmax=(916.415,'K')), NASAPolynomial(coeffs=[11.6281,0.0147502,-6.05007e-06,1.08698e-09,-7.31718e-14,34233.2,-24.8229], Tmin=(916.415,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(299.517,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=CJO)"""),
)

species(
    label = 'HCCOH(50)',
    structure = SMILES('C#CO'),
    E0 = (80.0402,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3615,1277.5,1000,287.694,287.7,1588.42],'cm^-1')),
        HinderedRotor(inertia=(0.002037,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.05541,0.0252003,-3.80822e-05,3.09891e-08,-9.898e-12,9768.72,12.2272], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[6.3751,0.00549429,-1.88137e-06,2.93804e-10,-1.71772e-14,8932.78,-8.24498], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(80.0402,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""HCCOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CH2CO(28)',
    structure = SMILES('C=C=O'),
    E0 = (-60.8183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-60.8183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CH2CO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '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 = '[CH]=C(O)OC#C(8514)',
    structure = SMILES('[CH]=C(O)OC#C'),
    E0 = (269.1,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,750,770,3400,2100,2175,525,3615,1277.5,1000,3120,650,792.5,1650,180],'cm^-1')),
        HinderedRotor(inertia=(1.08028,'amu*angstrom^2'), symmetry=1, barrier=(24.8379,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.07999,'amu*angstrom^2'), symmetry=1, barrier=(24.8312,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.08029,'amu*angstrom^2'), symmetry=1, barrier=(24.8379,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.0654,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.10947,0.0638236,-8.98892e-05,6.10555e-08,-1.59149e-11,32469.1,19.0638], Tmin=(100,'K'), Tmax=(951.427,'K')), NASAPolynomial(coeffs=[14.1132,0.00915203,-3.6934e-06,6.56711e-10,-4.40055e-14,29994.8,-43.0239], Tmin=(951.427,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(269.1,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(195.39,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(Ct-CtOs) + group(Ct-CtH) + radical(Cds_P)"""),
)

species(
    label = '[CH]=[C]O(172)',
    structure = SMILES('[CH]=[C]O'),
    E0 = (348.31,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3120,650,792.5,1650,1058.91,1059.8],'cm^-1')),
        HinderedRotor(inertia=(0.315045,'amu*angstrom^2'), symmetry=1, barrier=(7.24351,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.22339,0.0198737,-3.18466e-05,3.10436e-08,-1.17427e-11,41917.3,13.7606], Tmin=(100,'K'), Tmax=(829.31,'K')), NASAPolynomial(coeffs=[3.78101,0.0111997,-5.33323e-06,1.02849e-09,-7.13893e-14,42030.6,12.4155], Tmin=(829.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(348.31,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(Cds_P) + radical(C=CJO)"""),
)

species(
    label = 'OH(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, 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=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C#CO[C]=C(5800)',
    structure = SMILES('C#CO[C]=C'),
    E0 = (418.884,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2175,525,750,770,3400,2100,1685,370,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.21883,'amu*angstrom^2'), symmetry=1, barrier=(28.0233,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.21808,'amu*angstrom^2'), symmetry=1, barrier=(28.0061,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (67.066,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.30607,0.0360715,-3.58533e-05,1.8608e-08,-3.87253e-12,50442.2,17.7058], Tmin=(100,'K'), Tmax=(1159.67,'K')), NASAPolynomial(coeffs=[9.19037,0.0123252,-5.13737e-06,9.49688e-10,-6.56848e-14,48845.5,-16.5265], Tmin=(1159.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(418.884,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Ct-CtOs) + group(Ct-CtH) + radical(C=CJO)"""),
)

species(
    label = '[CH]=COC(=[CH])O(8515)',
    structure = SMILES('[CH]=COC(=[CH])O'),
    E0 = (306.869,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3115,3125,620,680,785,800,1600,1700,3615,1277.5,1000,3010,987.5,1337.5,450,1655,180],'cm^-1')),
        HinderedRotor(inertia=(0.895554,'amu*angstrom^2'), symmetry=1, barrier=(20.5905,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.8947,'amu*angstrom^2'), symmetry=1, barrier=(20.5709,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.892944,'amu*angstrom^2'), symmetry=1, barrier=(20.5305,'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=[0.964671,0.0625767,-7.36261e-05,3.90544e-08,-7.00267e-12,37021,22.5277], Tmin=(100,'K'), Tmax=(924.567,'K')), NASAPolynomial(coeffs=[16.3079,0.00727016,-1.86329e-06,2.63334e-10,-1.64552e-14,33710.6,-52.8506], Tmin=(924.567,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(306.869,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_P)"""),
)

species(
    label = 'C=[C]OC(=C)[O](1074)',
    structure = SMILES('[CH2]C(=O)O[C]=C'),
    E0 = (101.264,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3000,3100,440,815,1455,1000,1685,370,200,800,960,1120,1280,1440,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3356.73,'J/mol'), sigma=(5.48768,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=524.31 K, Pc=46.09 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.98613,0.0446923,-4.10133e-05,1.99091e-08,-3.98137e-12,12251.4,23.1239], Tmin=(100,'K'), Tmax=(1179.8,'K')), NASAPolynomial(coeffs=[9.47101,0.0193154,-8.74906e-06,1.67759e-09,-1.18091e-13,10485.3,-14.2239], Tmin=(1179.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(101.264,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO) + radical(CJCO)"""),
)

species(
    label = '[CH]=C([O])OC=C(4582)',
    structure = SMILES('[CH]C(=O)OC=C'),
    E0 = (98.1462,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,200,800,900,1000,1100,1200,1300,1400,1500,1600],'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),
    ],
    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=[1.62036,0.0438414,-2.4682e-05,-4.0729e-09,5.76002e-12,11897.5,20.9836], Tmin=(100,'K'), Tmax=(998.841,'K')), NASAPolynomial(coeffs=[14.07,0.0122541,-4.68129e-06,8.89162e-10,-6.50953e-14,8499.09,-43.6261], Tmin=(998.841,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(98.1462,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CCJ2_triplet)"""),
)

species(
    label = '[CH]=[C]OC(=C)O(4583)',
    structure = SMILES('C#CO[C]([CH2])O'),
    E0 = (240.424,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,3615,1277.5,1000,3000,3100,440,815,1455,1000,360,370,350,262.383,262.857],'cm^-1')),
        HinderedRotor(inertia=(0.410073,'amu*angstrom^2'), symmetry=1, barrier=(20.282,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.413101,'amu*angstrom^2'), symmetry=1, barrier=(20.2832,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.411459,'amu*angstrom^2'), symmetry=1, barrier=(20.281,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.43433,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'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=[0.524718,0.0668899,-8.01965e-05,4.43729e-08,-9.20417e-12,29049.6,23.7883], Tmin=(100,'K'), Tmax=(1274.18,'K')), NASAPolynomial(coeffs=[19.6121,0.00289856,-7.16547e-08,-5.68274e-11,5.13424e-15,24516,-71.6253], Tmin=(1274.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(240.424,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Ct-CtOs) + group(Ct-CtH) + radical(Cs_P) + radical(CJCO)"""),
)

species(
    label = 'C=[C][O](173)',
    structure = SMILES('[CH2][C]=O'),
    E0 = (160.185,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,539.612,539.669],'cm^-1')),
        HinderedRotor(inertia=(0.000578908,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.39563,0.0101365,2.30741e-06,-8.97566e-09,3.68242e-12,19290.3,10.0703], Tmin=(100,'K'), Tmax=(1068.9,'K')), NASAPolynomial(coeffs=[6.35055,0.00638951,-2.69368e-06,5.4221e-10,-4.02476e-14,18240.9,-6.33602], Tmin=(1068.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.185,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CsCJ=O) + radical(CJC=O)"""),
)

species(
    label = 'C=C1C=C(O)O1(8516)',
    structure = SMILES('C=C1C=C(O)O1'),
    E0 = (-48.3823,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.81348,0.0393416,-1.62883e-05,-1.40241e-08,1.02146e-11,-5732.32,14.0868], Tmin=(100,'K'), Tmax=(944.044,'K')), NASAPolynomial(coeffs=[14.0953,0.00893052,-2.33329e-06,3.89318e-10,-2.89371e-14,-9015.02,-49.5633], Tmin=(944.044,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-48.3823,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'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-CdsCsCs) + group(Cds-CdsHH) + ring(Oxetene)"""),
)

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

species(
    label = '[CH]=C([O])O(7862)',
    structure = SMILES('[CH]C(=O)O'),
    E0 = (2.71927,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,716.348,716.635,716.957,717.044,717.268,718.035,718.239],'cm^-1')),
        HinderedRotor(inertia=(0.00729591,'amu*angstrom^2'), symmetry=1, barrier=(2.66924,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00731449,'amu*angstrom^2'), symmetry=1, barrier=(2.66634,'kJ/mol'), semiclassical=False),
    ],
    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=[3.15932,0.0134425,6.99648e-06,-1.70171e-08,6.7659e-12,361.656,13.2556], Tmin=(100,'K'), Tmax=(1050.37,'K')), NASAPolynomial(coeffs=[7.43206,0.00914904,-3.97751e-06,8.04797e-10,-5.99604e-14,-1196.68,-10.7132], Tmin=(1050.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(2.71927,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43376e-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 = (299.517,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (496.002,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (317.375,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (447.256,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (412.306,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (491.646,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (400.695,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (490.726,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (508.495,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (307.802,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (403.921,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH]=C(O)O[C]=C(1111)'],
    products = ['HCCOH(50)', 'CH2CO(28)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['H(3)', '[CH]=C(O)OC#C(8514)'],
    products = ['[CH]=C(O)O[C]=C(1111)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(4278.27,'m^3/(mol*s)'), n=1.383, Ea=(15.1097,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH]=[C]O(172)', 'CH2CO(28)'],
    products = ['[CH]=C(O)O[C]=C(1111)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(11.6997,'m^3/(mol*s)'), n=2.021, Ea=(29.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_Cdd;CJ]
Euclidian distance = 1.41421356237
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['OH(5)', 'C#CO[C]=C(5800)'],
    products = ['[CH]=C(O)O[C]=C(1111)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(498.593,'m^3/(mol*s)'), n=1.168, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_Ct;OJ_pri] for rate rule [Ct-O_Ct;OJ_pri]
Euclidian distance = 1.0
family: R_Addition_MultipleBond
Ea raised from -0.6 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH]=COC(=[CH])O(8515)'],
    products = ['[CH]=C(O)O[C]=C(1111)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(105.437,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 17 used for R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH]=C(O)O[C]=C(1111)'],
    products = ['C=[C]OC(=C)[O](1074)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH]=C(O)O[C]=C(1111)'],
    products = ['[CH]=C([O])OC=C(4582)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.286e+08,'s^-1'), n=1.323, Ea=(101.177,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSR;Cd_rad_out_Cd;XH_out] for rate rule [R4H_SSS;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]=C(O)O[C]=C(1111)'],
    products = ['[CH]=[C]OC(=C)O(4583)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.456e+11,'s^-1'), n=0.86, Ea=(191.209,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cd_H_out_singleH] for rate rule [R5HJ_3;Cd_rad_out_singleH;Cd_H_out_singleH]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=[C][O](173)', '[CH]=[C]O(172)'],
    products = ['[CH]=C(O)O[C]=C(1111)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]=C(O)O[C]=C(1111)'],
    products = ['C=C1C=C(O)O1(8516)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSD;Y_rad_out;CdsinglepriH_rad_out]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction11',
    reactants = ['H2CC(41)', '[CH]=C([O])O(7862)'],
    products = ['[CH]=C(O)O[C]=C(1111)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Birad] for rate rule [O_rad/OneDe;Birad]
Euclidian distance = 1.0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

network(
    label = '690',
    isomers = [
        '[CH]=C(O)O[C]=C(1111)',
    ],
    reactants = [
        ('HCCOH(50)', 'CH2CO(28)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '690',
    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,
)

