species(
    label = '[CH2]C(C=C)O[C]=O(20561)',
    structure = SMILES('[CH2]C(C=C)O[C]=O'),
    E0 = (65.3836,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1855,455,950,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,351.2,351.202,351.202],'cm^-1')),
        HinderedRotor(inertia=(0.00136675,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.178985,'amu*angstrom^2'), symmetry=1, barrier=(15.6659,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.178984,'amu*angstrom^2'), symmetry=1, barrier=(15.6659,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.178983,'amu*angstrom^2'), symmetry=1, barrier=(15.6659,'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=[0.885487,0.0652967,-6.43072e-05,3.24103e-08,-6.5033e-12,7978.66,27.3716], Tmin=(100,'K'), Tmax=(1204.69,'K')), NASAPolynomial(coeffs=[14.3456,0.0206036,-8.65769e-06,1.6138e-09,-1.12269e-13,4735.64,-40.0722], Tmin=(1204.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(65.3836,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical((O)CJOCC2) + radical(CJC(C)OC)"""),
)

species(
    label = 'CO2(13)',
    structure = SMILES('O=C=O'),
    E0 = (-403.131,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([459.166,1086.67,1086.68,2300.05],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0095,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1622.99,'J/mol'), sigma=(3.941,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.2779,0.00275783,7.12787e-06,-1.07855e-08,4.14228e-12,-48475.6,5.97856], Tmin=(100,'K'), Tmax=(988.185,'K')), NASAPolynomial(coeffs=[4.55071,0.00290728,-1.14643e-06,2.25798e-10,-1.69526e-14,-48986,-1.45662], Tmin=(988.185,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-403.131,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(62.3585,'J/(mol*K)'), label="""CO2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'butadiene13(2459)',
    structure = SMILES('C=CC=C'),
    E0 = (96.4553,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2995,3025,975,1000,1300,1375,400,500,1630,1680,180],'cm^-1')),
        HinderedRotor(inertia=(1.30712,'amu*angstrom^2'), symmetry=1, barrier=(30.0532,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2968.28,'J/mol'), sigma=(5.18,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.80599,0.0102584,6.1726e-05,-9.01643e-08,3.59117e-11,11658.5,12.0621], Tmin=(100,'K'), Tmax=(946.047,'K')), NASAPolynomial(coeffs=[12.4694,0.0100554,-2.41207e-06,4.57077e-10,-3.93161e-14,8010.78,-43.6375], Tmin=(946.047,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(96.4553,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), label="""butadiene13""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C1CC1O[C]=O(21061)',
    structure = SMILES('[CH2]C1CC1O[C]=O'),
    E0 = (86.0648,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.48116,0.0421849,6.66828e-06,-4.4292e-08,2.17024e-11,10454,24.4591], Tmin=(100,'K'), Tmax=(943.588,'K')), NASAPolynomial(coeffs=[15.3411,0.0164018,-4.75812e-06,8.12134e-10,-5.89822e-14,6370.55,-49.3799], Tmin=(943.588,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(86.0648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + ring(Cyclopropane) + radical(Isobutyl) + radical((O)CJOCC2)"""),
)

species(
    label = '[CH2]C1OC(=O)C1[CH2](21062)',
    structure = SMILES('[CH2]C1OC(=O)C1[CH2]'),
    E0 = (58.592,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.37882,0.0481376,-1.02957e-05,-2.76061e-08,1.68513e-11,7150.29,23.6384], Tmin=(100,'K'), Tmax=(898.708,'K')), NASAPolynomial(coeffs=[13.9323,0.0184933,-4.59608e-06,6.40964e-10,-4.01923e-14,3834.66,-41.4775], Tmin=(898.708,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(58.592,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + ring(Beta-Propiolactone) + radical(CJC(C)OC) + radical(CJC(C)C=O)"""),
)

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C=CC(=C)O[C]=O(21063)',
    structure = SMILES('C=CC(=C)O[C]=O'),
    E0 = (-51.0792,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,1855,455,950,3010,987.5,1337.5,450,1655,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.16256,'amu*angstrom^2'), symmetry=1, barrier=(26.7296,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.16234,'amu*angstrom^2'), symmetry=1, barrier=(26.7246,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.16253,'amu*angstrom^2'), symmetry=1, barrier=(26.7289,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (97.092,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.836259,0.065667,-6.70646e-05,3.43984e-08,-6.95495e-12,-6026.19,21.1305], Tmin=(100,'K'), Tmax=(1202.85,'K')), NASAPolynomial(coeffs=[15.1895,0.0179359,-7.54168e-06,1.40821e-09,-9.82156e-14,-9479.11,-50.7663], Tmin=(1202.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-51.0792,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical((O)CJOC)"""),
)

species(
    label = '[CH2][CH]C=C(2458)',
    structure = SMILES('[CH2]C=C[CH2]'),
    E0 = (274.714,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.210311,'amu*angstrom^2'), symmetry=1, barrier=(25.2351,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.779031,'amu*angstrom^2'), symmetry=1, barrier=(93.4717,'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=[2.56318,0.0223429,1.87067e-05,-3.93099e-08,1.63982e-11,33100.5,13.4097], Tmin=(100,'K'), Tmax=(974.264,'K')), NASAPolynomial(coeffs=[9.82995,0.0151966,-5.22272e-06,9.67656e-10,-7.0786e-14,30607.7,-26.985], Tmin=(974.264,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(274.714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = 'C2H3(30)',
    structure = SMILES('[CH]=C'),
    E0 = (286.361,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,677.08,1086.68,3788.01],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (27.0452,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.36378,0.000265766,2.79621e-05,-3.72987e-08,1.5159e-11,34475,7.9151], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.15027,0.00754021,-2.62998e-06,4.15974e-10,-2.45408e-14,33856.6,1.72812], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(286.361,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""C2H3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=CO[C]=O(735)',
    structure = SMILES('C=CO[C]=O'),
    E0 = (-97.7509,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,1855,455,950,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.43009,'amu*angstrom^2'), symmetry=1, barrier=(32.8805,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.42165,'amu*angstrom^2'), symmetry=1, barrier=(32.6866,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (71.0547,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.06242,0.0351364,-1.90366e-05,-6.74125e-09,6.69243e-12,-11680.2,14.7084], Tmin=(100,'K'), Tmax=(965.053,'K')), NASAPolynomial(coeffs=[13.1388,0.00674642,-2.14129e-06,3.99152e-10,-3.05804e-14,-14633.9,-42.5616], Tmin=(965.053,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-97.7509,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical((O)CJOC)"""),
)

species(
    label = 'C=C[C](C)O[C]=O(21064)',
    structure = SMILES('[CH2]C=C(C)O[C]=O'),
    E0 = (-24.0688,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.05686,0.0637572,-5.89032e-05,2.81886e-08,-5.48335e-12,-2788.09,22.4103], Tmin=(100,'K'), Tmax=(1221.2,'K')), NASAPolynomial(coeffs=[12.9178,0.0249069,-1.11833e-05,2.13765e-09,-1.50268e-13,-5685,-37.182], Tmin=(1221.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-24.0688,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdOsH) + radical(Allyl_P) + radical((O)CJOC)"""),
)

species(
    label = '[CH2][C](C=C)OC=O(21065)',
    structure = SMILES('[CH2]C=C([CH2])OC=O'),
    E0 = (-61.6007,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.741853,0.0621124,-5.2678e-05,2.21928e-08,-3.69011e-12,-7283.58,25.6147], Tmin=(100,'K'), Tmax=(1449.71,'K')), NASAPolynomial(coeffs=[16.6483,0.0182236,-7.26657e-06,1.30975e-09,-8.8852e-14,-11895.5,-57.0319], Tmin=(1449.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-61.6007,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdOsH) + radical(Allyl_P) + radical(C=C(O)CJ)"""),
)

species(
    label = 'C=[C]C(C)O[C]=O(21066)',
    structure = SMILES('C=[C]C(C)O[C]=O'),
    E0 = (92.7153,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1685,370,1380,1390,370,380,2900,435,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,180,502.318,502.35],'cm^-1')),
        HinderedRotor(inertia=(0.157381,'amu*angstrom^2'), symmetry=1, barrier=(3.6185,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0855925,'amu*angstrom^2'), symmetry=1, barrier=(15.3284,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0855893,'amu*angstrom^2'), symmetry=1, barrier=(15.3285,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.085608,'amu*angstrom^2'), symmetry=1, barrier=(15.3285,'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=[1.10692,0.0582235,-4.91095e-05,2.10146e-08,-3.60625e-12,11259.6,27.3013], Tmin=(100,'K'), Tmax=(1387.96,'K')), NASAPolynomial(coeffs=[14.0792,0.020838,-8.70576e-06,1.6076e-09,-1.10619e-13,7658.66,-39.5349], Tmin=(1387.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(92.7153,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical(Cds_S) + radical((O)CJOCC2)"""),
)

species(
    label = '[CH2]C([C]=C)OC=O(21067)',
    structure = SMILES('[CH2]C([C]=C)OC=O'),
    E0 = (107.976,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2782.5,750,1395,475,1775,1000,1685,370,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,271.246,271.277,1171.11],'cm^-1')),
        HinderedRotor(inertia=(0.00254882,'amu*angstrom^2'), symmetry=1, barrier=(28.9395,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.554266,'amu*angstrom^2'), symmetry=1, barrier=(28.9397,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.554241,'amu*angstrom^2'), symmetry=1, barrier=(28.9397,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.377364,'amu*angstrom^2'), symmetry=1, barrier=(19.7016,'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=[1.35377,0.0578851,-4.77276e-05,2.01981e-08,-3.52268e-12,13081.8,26.7763], Tmin=(100,'K'), Tmax=(1330.85,'K')), NASAPolynomial(coeffs=[11.8955,0.0262007,-1.2016e-05,2.30895e-09,-1.62179e-13,10276,-27.0945], Tmin=(1330.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(107.976,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical(CJC(C)OC) + radical(Cds_S)"""),
)

species(
    label = '[CH]=CC(C)O[C]=O(21068)',
    structure = SMILES('[CH]=CC(C)O[C]=O'),
    E0 = (101.97,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,1855,455,950,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,334.576,334.67],'cm^-1')),
        HinderedRotor(inertia=(0.00150505,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.21156,'amu*angstrom^2'), symmetry=1, barrier=(16.8117,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.211492,'amu*angstrom^2'), symmetry=1, barrier=(16.8119,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.211603,'amu*angstrom^2'), symmetry=1, barrier=(16.8118,'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=[0.972799,0.0582609,-4.49856e-05,1.45516e-08,-9.89567e-13,12380.1,27.7117], Tmin=(100,'K'), Tmax=(1113.89,'K')), NASAPolynomial(coeffs=[14.9681,0.0193419,-7.84472e-06,1.46102e-09,-1.02501e-13,8558.87,-44.4748], Tmin=(1113.89,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(101.97,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical((O)CJOCC2) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CC([CH2])OC=O(21069)',
    structure = SMILES('[CH]=CC([CH2])OC=O'),
    E0 = (117.231,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,180,1016.24],'cm^-1')),
        HinderedRotor(inertia=(0.262671,'amu*angstrom^2'), symmetry=1, barrier=(6.03931,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0328327,'amu*angstrom^2'), symmetry=1, barrier=(24.2833,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.05506,'amu*angstrom^2'), symmetry=1, barrier=(24.2579,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.05529,'amu*angstrom^2'), symmetry=1, barrier=(24.2632,'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=[1.05845,0.059714,-4.93232e-05,2.03338e-08,-3.36485e-12,14209.5,27.7717], Tmin=(100,'K'), Tmax=(1429.87,'K')), NASAPolynomial(coeffs=[14.6004,0.0218311,-9.58247e-06,1.80505e-09,-1.25285e-13,10336.8,-42.4029], Tmin=(1429.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(117.231,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical(CJC(C)OC) + radical(Cds_P)"""),
)

species(
    label = '[O][C]=O(669)',
    structure = SMILES('[O][C]=O'),
    E0 = (31.9507,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0095,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.90478,-0.000175995,8.15126e-06,-1.13656e-08,4.4768e-12,3848.25,8.04855], Tmin=(100,'K'), Tmax=(975.388,'K')), NASAPolynomial(coeffs=[5.59398,-0.00122084,7.11747e-07,-9.7712e-11,3.97995e-15,3238.91,-1.49318], Tmin=(975.388,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(31.9507,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(OJC=O) + radical((O)CJOH)"""),
)

species(
    label = 'O=[C]OC1[CH]CC1(21070)',
    structure = SMILES('O=[C]OC1[CH]CC1'),
    E0 = (85.5067,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.89059,0.0292907,4.21772e-05,-7.72151e-08,3.17421e-11,10375.4,24.6916], Tmin=(100,'K'), Tmax=(969.695,'K')), NASAPolynomial(coeffs=[14.793,0.0184042,-6.47103e-06,1.25402e-09,-9.58797e-14,5882.7,-47.421], Tmin=(969.695,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(85.5067,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-OdOsH) + ring(Cyclobutane) + radical((O)CJOCC2) + radical(CCJCO)"""),
)

species(
    label = '[CH2]C1[CH]CC(=O)O1(21071)',
    structure = SMILES('[CH2]C1[CH]CC(=O)O1'),
    E0 = (-8.1154,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.09787,0.0264521,4.84471e-05,-8.51505e-08,3.62725e-11,-893.292,23.6825], Tmin=(100,'K'), Tmax=(916.644,'K')), NASAPolynomial(coeffs=[12.9468,0.0189163,-4.36015e-06,6.30561e-10,-4.36378e-14,-4554.54,-36.835], Tmin=(916.644,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.1154,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(303.478,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + ring(butyrolactone) + radical(CCJCO) + radical(CJC(C)OC)"""),
)

species(
    label = 'C=CC(=C)OC=O(20554)',
    structure = SMILES('C=CC(=C)OC=O'),
    E0 = (-247.528,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.871342,0.0598913,-4.5594e-05,1.4262e-08,-8.71285e-13,-29650.6,22.3812], Tmin=(100,'K'), Tmax=(1133.5,'K')), NASAPolynomial(coeffs=[15.5989,0.0198041,-8.27246e-06,1.56128e-09,-1.10174e-13,-33752.8,-53.8839], Tmin=(1133.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-247.528,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-OdOsH)"""),
)

species(
    label = 'C=CC[CH]O[C]=O(21072)',
    structure = SMILES('C=CC[CH]O[C]=O'),
    E0 = (64.9641,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,1855,455,950,3010,987.5,1337.5,450,1655,3025,407.5,1350,352.5,357.672,357.672,357.673,357.673],'cm^-1')),
        HinderedRotor(inertia=(0.00131775,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.165206,'amu*angstrom^2'), symmetry=1, barrier=(14.998,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.165208,'amu*angstrom^2'), symmetry=1, barrier=(14.998,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.165211,'amu*angstrom^2'), symmetry=1, barrier=(14.9979,'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=[0.600864,0.0667805,-6.58852e-05,3.25332e-08,-6.26889e-12,7942.49,27.8775], Tmin=(100,'K'), Tmax=(1270.9,'K')), NASAPolynomial(coeffs=[16.7776,0.0158661,-5.79255e-06,1.01073e-09,-6.80791e-14,3830.68,-54.044], Tmin=(1270.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(64.9641,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical(CCsJOC(O)H) + radical((O)CJOCC)"""),
)

species(
    label = 'C=CC1CC(=O)O1(21073)',
    structure = SMILES('C=CC1CC(=O)O1'),
    E0 = (-229.222,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.3356,0.0167873,7.92908e-05,-1.18277e-07,4.79834e-11,-27490.8,22.3132], Tmin=(100,'K'), Tmax=(926.497,'K')), NASAPolynomial(coeffs=[13.9952,0.0172282,-3.63512e-06,5.49084e-10,-4.22143e-14,-31830.8,-44.8092], Tmin=(926.497,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-229.222,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(303.478,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + group(Cds-CdsHH) + ring(Beta-Propiolactone)"""),
)

species(
    label = 'CO(12)',
    structure = SMILES('[C-]#[O+]'),
    E0 = (-119.219,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2084.51],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(762.44,'J/mol'), sigma=(3.69,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.5971,-0.00102424,2.83336e-06,-1.75825e-09,3.42587e-13,-14343.2,3.45822], Tmin=(100,'K'), Tmax=(1669.93,'K')), NASAPolynomial(coeffs=[2.92796,0.00181931,-8.35308e-07,1.51269e-10,-9.88872e-15,-14292.7,6.51157], Tmin=(1669.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.219,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""CO""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]C([O])C=C(4292)',
    structure = SMILES('[CH2]C([O])C=C'),
    E0 = (252.621,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,529.322,529.405],'cm^-1')),
        HinderedRotor(inertia=(0.069256,'amu*angstrom^2'), symmetry=1, barrier=(13.7798,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0692813,'amu*angstrom^2'), symmetry=1, barrier=(13.7795,'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=[1.95359,0.0361668,-6.30101e-06,-1.92926e-08,1.03181e-11,30464.9,21.1321], Tmin=(100,'K'), Tmax=(988.721,'K')), NASAPolynomial(coeffs=[12.0825,0.0154803,-5.70147e-06,1.06017e-09,-7.65767e-14,27470.1,-32.6349], Tmin=(988.721,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(252.621,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CJCO) + radical(CC(C)OJ)"""),
)

species(
    label = '[C]=O(361)',
    structure = SMILES('[C]=O'),
    E0 = (439.086,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3054.48],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.08916,0.00200416,-1.61661e-05,2.55058e-08,-1.16424e-11,52802.7,4.52505], Tmin=(100,'K'), Tmax=(856.11,'K')), NASAPolynomial(coeffs=[0.961625,0.00569045,-3.48044e-06,7.19202e-10,-5.08041e-14,53738.7,21.4663], Tmin=(856.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(439.086,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CdCdJ2_triplet)"""),
)

species(
    label = 'CH2(19)',
    structure = SMILES('[CH2]'),
    E0 = (381.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1032.72,2936.3,3459],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(381.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=C[CH]O[C]=O(21074)',
    structure = SMILES('C=C[CH]O[C]=O'),
    E0 = (10.562,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,1855,455,950,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,379.388,379.731,2036.91],'cm^-1')),
        HinderedRotor(inertia=(0.193226,'amu*angstrom^2'), symmetry=1, barrier=(19.7281,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0124685,'amu*angstrom^2'), symmetry=1, barrier=(36.6984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.359094,'amu*angstrom^2'), symmetry=1, barrier=(36.7037,'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=[2.1581,0.0367455,-2.39004e-05,7.48575e-09,-9.41405e-13,1339.58,21.8223], Tmin=(100,'K'), Tmax=(1816.32,'K')), NASAPolynomial(coeffs=[11.4938,0.0161861,-6.92168e-06,1.25389e-09,-8.36549e-14,-2051.8,-28.7891], Tmin=(1816.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(10.562,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical(C=CCJ(O)C) + radical((O)CJOCC)"""),
)

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 = (65.3836,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (102.621,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (153.113,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (170.168,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (65.3836,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (196.901,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (192.928,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (230.165,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (244.594,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (209.154,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (146.278,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (150.271,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (306.665,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (189.648,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (121.42,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (128.784,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (310.565,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (73.6679,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (145.954,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (691.707,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (392.125,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C(C=C)O[C]=O(20561)'],
    products = ['CO2(13)', 'butadiene13(2459)'],
    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 = ['[CH2]C(C=C)O[C]=O(20561)'],
    products = ['[CH2]C1CC1O[C]=O(21061)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.32e+08,'s^-1'), n=0.97, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 335 used for R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H
Exact match found for rate rule [R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH2]C(C=C)O[C]=O(20561)'],
    products = ['[CH2]C1OC(=O)C1[CH2](21062)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.65009e+08,'s^-1'), n=1.00067, Ea=(87.7294,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra_2H_pri;radadd_intra] for rate rule [R5_SS_D;doublebond_intra_2H_pri;radadd_intra_CO]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C=CC(=C)O[C]=O(21063)'],
    products = ['[CH2]C(C=C)O[C]=O(20561)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(87.5179,'m^3/(mol*s)'), n=1.66467, Ea=(9.4546,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-OneDe_Cds;HJ] for rate rule [Cds-CdOs_Cds;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['CO2(13)', '[CH2][CH]C=C(2458)'],
    products = ['[CH2]C(C=C)O[C]=O(20561)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(46.7986,'m^3/(mol*s)'), n=2.021, Ea=(193.801,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;CJ]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 4.0
family: R_Addition_MultipleBond
Ea raised from 191.4 to 193.8 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction6',
    reactants = ['C2H3(30)', 'C=CO[C]=O(735)'],
    products = ['[CH2]C(C=C)O[C]=O(20561)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00977588,'m^3/(mol*s)'), n=2.40996, Ea=(8.29121,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;CdsJ-H] for rate rule [Cds-OsH_Cds;CdsJ-H]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]C(C=C)O[C]=O(20561)'],
    products = ['C=C[C](C)O[C]=O(21064)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.08414e+09,'s^-1'), n=1.12201, Ea=(127.544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R2H_S;C_rad_out_single;Cs_H_out_Cd] + [R2H_S;C_rad_out_2H;Cs_H_out_OneDe] for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_Cd]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]C(C=C)O[C]=O(20561)'],
    products = ['[CH2][C](C=C)OC=O(21065)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(2.9172e+08,'s^-1'), n=1.32036, Ea=(164.782,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_O;Y_rad_out;XH_out] for rate rule [R3H_SS_O;CO_rad_out;XH_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=[C]C(C)O[C]=O(21066)'],
    products = ['[CH2]C(C=C)O[C]=O(20561)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2.304e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 204 used for R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H
Exact match found for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]C([C]=C)OC=O(21067)'],
    products = ['[CH2]C(C=C)O[C]=O(20561)'],
    transitionState = 'TS10',
    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;CO_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH]=CC(C)O[C]=O(21068)'],
    products = ['[CH2]C(C=C)O[C]=O(20561)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(111300,'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] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]=CC([CH2])OC=O(21069)'],
    products = ['[CH2]C(C=C)O[C]=O(20561)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;Cd_rad_out_singleH;XH_out] for rate rule [R5H_DSSS;Cd_rad_out_singleH;CO_H_out]
Euclidian distance = 3.16227766017
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[O][C]=O(669)', '[CH2][CH]C=C(2458)'],
    products = ['[CH2]C(C=C)O[C]=O(20561)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(2.9843e+07,'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
Multiplied by reaction path degeneracy 4.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]C(C=C)O[C]=O(20561)'],
    products = ['O=[C]OC1[CH]CC1(21070)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(2.01e+08,'s^-1'), n=1.02, Ea=(124.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 18 used for R4_Cs_RR_D;doublebond_intra_pri_2H;radadd_intra_cs2H
Exact match found for rate rule [R4_Cs_RR_D;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]C(C=C)O[C]=O(20561)'],
    products = ['[CH2]C1[CH]CC(=O)O1(21071)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(2.07178e+07,'s^-1'), n=1.01592, Ea=(56.0365,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra_pri_2H;radadd_intra] for rate rule [R5_SS_D;doublebond_intra_pri_2H;radadd_intra_CO]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]C(C=C)O[C]=O(20561)'],
    products = ['C=CC(=C)OC=O(20554)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C=CC[CH]O[C]=O(21072)'],
    products = ['[CH2]C(C=C)O[C]=O(20561)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HH)CJ;CsJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]C(C=C)O[C]=O(20561)'],
    products = ['C=CC1CC(=O)O1(21073)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [R4_SSS;Y_rad_out;Cpri_rad_out_2H]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction19',
    reactants = ['CO(12)', '[CH2]C([O])C=C(4292)'],
    products = ['[CH2]C(C=C)O[C]=O(20561)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""From training reaction 9 used for COm;O_rad/NonDe
Exact match found for rate rule [COm;O_rad/NonDe]
Euclidian distance = 0
family: R_Addition_COm"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[C]=O(361)', '[CH2]C([O])C=C(4292)'],
    products = ['[CH2]C(C=C)O[C]=O(20561)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction21',
    reactants = ['CH2(19)', 'C=C[CH]O[C]=O(21074)'],
    products = ['[CH2]C(C=C)O[C]=O(20561)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H/OneDeO;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '3654',
    isomers = [
        '[CH2]C(C=C)O[C]=O(20561)',
    ],
    reactants = [
        ('CO2(13)', 'butadiene13(2459)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3654',
    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,
)

