species(
    label = 'C=[C][CH]O[C]=C(17878)',
    structure = SMILES('C=[C][CH]O[C]=C'),
    E0 = (512.577,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1670,1700,300,440,3025,407.5,1350,352.5,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180,867.328,867.35],'cm^-1')),
        HinderedRotor(inertia=(0.0331847,'amu*angstrom^2'), symmetry=1, barrier=(17.7201,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.770885,'amu*angstrom^2'), symmetry=1, barrier=(17.7242,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.24111,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.625,0.0481342,-4.09467e-05,1.80835e-08,-3.22209e-12,61737.6,24.8507], Tmin=(100,'K'), Tmax=(1337.59,'K')), NASAPolynomial(coeffs=[11.6506,0.0181539,-7.32713e-06,1.32775e-09,-9.04673e-14,59055.5,-26.4337], Tmin=(1337.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(512.577,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CJO) + radical(Cds_S) + radical(C=CCJ(O)C)"""),
)

species(
    label = 'C=C=O(598)',
    structure = SMILES('C=C=O'),
    E0 = (-59.3981,'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=[3.52746,0.00708371,9.17709e-06,-1.64254e-08,6.71115e-12,-7123.94,5.7438], Tmin=(100,'K'), Tmax=(956.683,'K')), NASAPolynomial(coeffs=[5.76495,0.00596559,-1.98486e-06,3.52744e-10,-2.51619e-14,-7929,-6.92178], Tmin=(956.683,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-59.3981,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-(Cdd-O2d)HH)"""),
)

species(
    label = 'C#C[CH2](17441)',
    structure = SMILES('C#C[CH2]'),
    E0 = (328.481,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2175,525,1131.03,1132.16,1135.9],'cm^-1')),
        HinderedRotor(inertia=(0.154206,'amu*angstrom^2'), symmetry=1, barrier=(3.5455,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (39.0559,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2095.25,'J/mol'), sigma=(4.76,'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=[3.32026,0.0108736,8.62061e-06,-1.82973e-08,7.68649e-12,39535.3,8.27851], Tmin=(100,'K'), Tmax=(960.555,'K')), NASAPolynomial(coeffs=[6.38511,0.00814486,-2.78734e-06,4.95348e-10,-3.50148e-14,38483.6,-8.79383], Tmin=(960.555,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.481,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Propargyl)"""),
)

species(
    label = 'H(8)',
    structure = SMILES('[H]'),
    E0 = (211.805,'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-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25474.2,-0.444973], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = '[CH]=C=CO[C]=C(19367)',
    structure = SMILES('[CH]=C=CO[C]=C'),
    E0 = (504.613,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2950,3100,1380,975,1025,1650,540,610,2055,3010,987.5,1337.5,450,1655,1685,370,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.21977,'amu*angstrom^2'), symmetry=1, barrier=(28.0448,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.21614,'amu*angstrom^2'), symmetry=1, barrier=(27.9614,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.0847,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.34459,0.0510081,-5.26791e-05,2.77943e-08,-5.63687e-12,60792.9,25.1839], Tmin=(100,'K'), Tmax=(1318.63,'K')), NASAPolynomial(coeffs=[13.3316,0.0108536,-2.68749e-06,3.38623e-10,-1.80043e-14,57961.3,-34.7116], Tmin=(1318.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(504.613,'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(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=CJO) + radical(C=C=CJ)"""),
)

species(
    label = 'C#CO[CH][C]=C(19433)',
    structure = SMILES('C#CO[CH][C]=C'),
    E0 = (482.159,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3025,407.5,1350,352.5,750,770,3400,2100,2175,525,2950,3100,1380,975,1025,1650,279.578,279.624,279.675],'cm^-1')),
        HinderedRotor(inertia=(0.594566,'amu*angstrom^2'), symmetry=1, barrier=(32.9757,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.594628,'amu*angstrom^2'), symmetry=1, barrier=(32.9749,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.594237,'amu*angstrom^2'), symmetry=1, barrier=(32.9753,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.0847,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.36759,0.0525792,-5.21763e-05,2.56965e-08,-4.95256e-12,58089.6,20.1027], Tmin=(100,'K'), Tmax=(1266.22,'K')), NASAPolynomial(coeffs=[13.9321,0.0128878,-5.15679e-06,9.40687e-10,-6.48368e-14,54907.7,-43.4797], Tmin=(1266.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(482.159,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtOs) + group(Ct-CtH) + radical(C=CCJ(O)C) + radical(Cds_S)"""),
)

species(
    label = '[C]=C(584)',
    structure = SMILES('[C]=C'),
    E0 = (600.251,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.94093,-0.00117598,1.80376e-05,-2.01208e-08,6.96659e-12,72197.9,5.25681], Tmin=(100,'K'), Tmax=(976.125,'K')), NASAPolynomial(coeffs=[3.93016,0.00536132,-1.98619e-06,3.69549e-10,-2.66221e-14,71890.7,3.724], Tmin=(976.125,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(600.251,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CdCdJ2_triplet)"""),
)

species(
    label = 'C=C=C[O](12570)',
    structure = SMILES('C=C=C[O]'),
    E0 = (115.398,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,540,610,2055,180],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (55.0553,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.73497,0.0165704,2.41315e-05,-5.11524e-08,2.31238e-11,13935.2,12.0298], Tmin=(100,'K'), Tmax=(921.695,'K')), NASAPolynomial(coeffs=[12.9299,0.00148105,1.24089e-06,-2.76514e-10,1.55495e-14,10817.5,-43.0414], Tmin=(921.695,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(115.398,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(157.975,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=COJ)"""),
)

species(
    label = '[CH][C]=C(18825)',
    structure = SMILES('[CH][C]=C'),
    E0 = (614.65,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1685,370,228.264,228.889,229.07],'cm^-1')),
        HinderedRotor(inertia=(1.35219,'amu*angstrom^2'), symmetry=1, barrier=(50.6528,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (39.0559,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.27541,0.0127954,9.49515e-06,-1.56026e-08,5.42938e-12,73954,11.3502], Tmin=(100,'K'), Tmax=(1063.31,'K')), NASAPolynomial(coeffs=[4.18965,0.0168435,-6.77763e-06,1.22218e-09,-8.33556e-14,73336.3,4.89309], Tmin=(1063.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(614.65,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]=C[CH]O[C]=C(19369)',
    structure = SMILES('[CH]=C[CH]O[C]=C'),
    E0 = (521.831,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,180,180,751.666],'cm^-1')),
        HinderedRotor(inertia=(0.0441697,'amu*angstrom^2'), symmetry=1, barrier=(17.7016,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0441547,'amu*angstrom^2'), symmetry=1, barrier=(17.7009,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.68015,'amu*angstrom^2'), symmetry=1, barrier=(38.63,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.53123,0.0477042,-3.52207e-05,9.5842e-09,2.44451e-13,62856.4,25.1157], Tmin=(100,'K'), Tmax=(1055.07,'K')), NASAPolynomial(coeffs=[12.6255,0.0165415,-6.41034e-06,1.16984e-09,-8.15192e-14,59908.8,-31.877], Tmin=(1055.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(521.831,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CJO) + radical(C=CCJ(O)C) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CO[CH][C]=C(13824)',
    structure = SMILES('[CH]=CO[CH][C]=C'),
    E0 = (519.929,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,332.581,332.598,332.606],'cm^-1')),
        HinderedRotor(inertia=(0.328113,'amu*angstrom^2'), symmetry=1, barrier=(25.7558,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.328174,'amu*angstrom^2'), symmetry=1, barrier=(25.7552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.328054,'amu*angstrom^2'), symmetry=1, barrier=(25.7554,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.32699,0.0501221,-3.18223e-05,-1.30097e-09,5.91691e-12,62637.1,23.1922], Tmin=(100,'K'), Tmax=(968.32,'K')), NASAPolynomial(coeffs=[15.2158,0.0125132,-4.17937e-06,7.45962e-10,-5.35942e-14,59020.7,-48.1509], Tmin=(968.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(519.929,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CCJ(O)C) + radical(Cds_P) + radical(Cds_S)"""),
)

species(
    label = '[CH]=[C]CO[C]=C(17879)',
    structure = SMILES('[CH]=[C]CO[C]=C'),
    E0 = (648.734,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1670,1700,300,440,2750,2850,1437.5,1250,1305,750,350,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,352.913,352.917,352.93],'cm^-1')),
        HinderedRotor(inertia=(0.175676,'amu*angstrom^2'), symmetry=1, barrier=(15.5279,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.175683,'amu*angstrom^2'), symmetry=1, barrier=(15.5279,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.17568,'amu*angstrom^2'), symmetry=1, barrier=(15.528,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3208.06,'J/mol'), sigma=(5.53191,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=501.09 K, Pc=43 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.28575,0.0546868,-5.51644e-05,2.8389e-08,-5.73388e-12,78126.7,25.5344], Tmin=(100,'K'), Tmax=(1210.97,'K')), NASAPolynomial(coeffs=[13.4853,0.01439,-5.2497e-06,9.09901e-10,-6.09176e-14,75172,-35.6567], Tmin=(1210.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(648.734,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(C=CJO) + radical(Cds_P)"""),
)

species(
    label = '[CH]=[C]OC[C]=C(17880)',
    structure = SMILES('[CH]=[C]OC[C]=C'),
    E0 = (648.734,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1670,1700,300,440,2750,2850,1437.5,1250,1305,750,350,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,352.923,352.923,352.923],'cm^-1')),
        HinderedRotor(inertia=(0.175682,'amu*angstrom^2'), symmetry=1, barrier=(15.5279,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.175682,'amu*angstrom^2'), symmetry=1, barrier=(15.5279,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.175682,'amu*angstrom^2'), symmetry=1, barrier=(15.5279,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.28575,0.0546868,-5.51644e-05,2.8389e-08,-5.73388e-12,78126.7,25.5344], Tmin=(100,'K'), Tmax=(1210.97,'K')), NASAPolynomial(coeffs=[13.4853,0.01439,-5.2497e-06,9.09901e-10,-6.09175e-14,75172,-35.6567], Tmin=(1210.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(648.734,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_S) + radical(C=CJO)"""),
)

species(
    label = '[CH]=[C]O[CH]C=C(13825)',
    structure = SMILES('[CH]=[C]O[CH]C=C'),
    E0 = (521.831,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,180,751.6,751.621],'cm^-1')),
        HinderedRotor(inertia=(0.769892,'amu*angstrom^2'), symmetry=1, barrier=(17.7013,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0441615,'amu*angstrom^2'), symmetry=1, barrier=(17.7011,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.68015,'amu*angstrom^2'), symmetry=1, barrier=(38.63,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.53123,0.0477042,-3.52207e-05,9.58418e-09,2.44455e-13,62856.4,25.1157], Tmin=(100,'K'), Tmax=(1055.07,'K')), NASAPolynomial(coeffs=[12.6255,0.0165415,-6.41034e-06,1.16984e-09,-8.15192e-14,59908.8,-31.877], Tmin=(1055.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(521.831,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=CJO) + radical(C=CCJ(O)C)"""),
)

species(
    label = '[CH]=C=CO[CH][CH2](19371)',
    structure = SMILES('[CH]=C=CO[CH][CH2]'),
    E0 = (515.065,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3025,407.5,1350,352.5,540,610,2055,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.14539,'amu*angstrom^2'), symmetry=1, barrier=(26.3347,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.1452,'amu*angstrom^2'), symmetry=1, barrier=(26.3303,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.14566,'amu*angstrom^2'), symmetry=1, barrier=(26.3409,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.31606,0.0773785,-9.29954e-05,5.09717e-08,-1.01721e-11,62118.5,26.4561], Tmin=(100,'K'), Tmax=(1446.16,'K')), NASAPolynomial(coeffs=[22.1395,-0.00016562,3.44342e-06,-8.65226e-10,6.47665e-14,57237.5,-84.5834], Tmin=(1446.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(515.065,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CCsJOC(O)) + radical(C=C=CJ) + radical(CJCO)"""),
)

species(
    label = '[CH]=[C][CH]O[C]=C(19373)',
    structure = SMILES('[CH]=[C][CH]O[C]=C'),
    E0 = (759.673,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1670,1700,300,440,3025,407.5,1350,352.5,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,362.478,362.494,363.169],'cm^-1')),
        HinderedRotor(inertia=(0.236194,'amu*angstrom^2'), symmetry=1, barrier=(21.9728,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0012826,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.423261,'amu*angstrom^2'), symmetry=1, barrier=(39.4766,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (80.0847,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.69949,0.0499227,-5.16583e-05,2.8014e-08,-6.09937e-12,91451,24.9866], Tmin=(100,'K'), Tmax=(1109.65,'K')), NASAPolynomial(coeffs=[10.8033,0.0171055,-7.29632e-06,1.3616e-09,-9.46269e-14,89430.6,-19.8813], Tmin=(1109.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(759.673,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_S) + radical(C=CCJ(O)C) + radical(C=CJO)"""),
)

species(
    label = '[CH]=[C]O[CH][C]=C(19434)',
    structure = SMILES('[CH]=[C]O[CH][C]=C'),
    E0 = (759.673,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1670,1700,300,440,3025,407.5,1350,352.5,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,362.518,362.522,362.611],'cm^-1')),
        HinderedRotor(inertia=(0.235559,'amu*angstrom^2'), symmetry=1, barrier=(21.9727,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0012824,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.423333,'amu*angstrom^2'), symmetry=1, barrier=(39.4772,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (80.0847,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.69949,0.0499227,-5.16583e-05,2.80141e-08,-6.09937e-12,91451,24.9866], Tmin=(100,'K'), Tmax=(1109.64,'K')), NASAPolynomial(coeffs=[10.8033,0.0171055,-7.29633e-06,1.36161e-09,-9.4627e-14,89430.6,-19.8813], Tmin=(1109.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(759.673,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(C=CCJ(O)C) + radical(C=CJO) + radical(Cds_P)"""),
)

species(
    label = 'C=[C]C1OC1=C(19435)',
    structure = SMILES('C=[C]C1OC1=C'),
    E0 = (320.055,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.74713,0.0326181,2.51552e-05,-6.66171e-08,3.06709e-11,38590.4,17.6264], Tmin=(100,'K'), Tmax=(939.325,'K')), NASAPolynomial(coeffs=[18.1591,0.00563047,-2.55825e-07,3.95049e-11,-1.02129e-14,33614.6,-70.5987], Tmin=(939.325,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(320.055,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methyleneoxirane) + radical(Cds_S)"""),
)

species(
    label = '[CH2][C]=O(601)',
    structure = SMILES('[CH2][C]=O'),
    E0 = (160.864,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,672.051,672.102],'cm^-1')),
        HinderedRotor(inertia=(0.000373196,'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=[3.57974,0.00389613,2.17609e-05,-3.06386e-08,1.18311e-11,19367.5,10.1348], Tmin=(100,'K'), Tmax=(961.532,'K')), NASAPolynomial(coeffs=[6.4326,0.00553733,-1.87382e-06,3.59985e-10,-2.76653e-14,18194.3,-6.76404], Tmin=(961.532,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.864,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH) + radical(CJC=O) + radical(CsCJ=O)"""),
)

species(
    label = '[CH2][C]=C[O](18757)',
    structure = SMILES('[CH2][C]=C[O]'),
    E0 = (328.135,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,180],'cm^-1')),
        HinderedRotor(inertia=(1.58249,'amu*angstrom^2'), symmetry=1, barrier=(36.3845,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (55.0553,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.66329,0.0190212,1.69875e-05,-4.37428e-08,2.05267e-11,39523.3,13.9877], Tmin=(100,'K'), Tmax=(919.391,'K')), NASAPolynomial(coeffs=[12.8314,0.0017832,1.05974e-06,-2.5062e-10,1.45216e-14,36512.4,-40.4192], Tmin=(919.391,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.135,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Allyl_P) + radical(C=COJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2][C]=[C]O[C]=C(19436)',
    structure = SMILES('[CH2][C]=[C]O[C]=C'),
    E0 = (802.618,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3000,3100,440,815,1455,1000,1670,1685,1700,300,370,440,355.997,356.485,356.803],'cm^-1')),
        HinderedRotor(inertia=(0.065137,'amu*angstrom^2'), symmetry=1, barrier=(5.8778,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00133125,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.00686,'amu*angstrom^2'), symmetry=1, barrier=(90.5806,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (80.0847,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.89738,0.0490775,-6.03727e-05,4.37921e-08,-1.31832e-11,96605.7,27.4104], Tmin=(100,'K'), Tmax=(803.32,'K')), NASAPolynomial(coeffs=[7.33244,0.022012,-9.82989e-06,1.84319e-09,-1.27149e-13,95732.6,2.38013], Tmin=(803.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(802.618,'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(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Allyl_P) + radical(Cds_S) + radical(C=CJO) + radical(C=CJO)"""),
)

species(
    label = '[CH2]C#CO[C]=C(19437)',
    structure = SMILES('[CH2]C#CO[C]=C'),
    E0 = (533.11,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3000,3100,440,815,1455,1000,2100,2250,500,550,1685,370,180,1021.44,1022.87],'cm^-1')),
        HinderedRotor(inertia=(0.890412,'amu*angstrom^2'), symmetry=1, barrier=(20.4723,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.237847,'amu*angstrom^2'), symmetry=1, barrier=(20.498,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(5.20297,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.0847,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.02692,0.04274,-3.69722e-05,1.6901e-08,-3.18246e-12,64189.9,23.1845], Tmin=(100,'K'), Tmax=(1248.22,'K')), NASAPolynomial(coeffs=[9.49071,0.0188221,-8.23006e-06,1.55016e-09,-1.07943e-13,62326.6,-14.4789], Tmin=(1248.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(533.11,'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(Cs-CtHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtOs) + radical(C=CJO) + radical(Propargyl)"""),
)

species(
    label = '[CH2]C=[C]O[C]=C(19438)',
    structure = SMILES('[CH2]C=[C]O[C]=C'),
    E0 = (564.776,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1670,1700,300,440,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,252.097,252.163,796.591],'cm^-1')),
        HinderedRotor(inertia=(0.00352015,'amu*angstrom^2'), symmetry=1, barrier=(17.0632,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.445847,'amu*angstrom^2'), symmetry=1, barrier=(20.0895,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.83082,'amu*angstrom^2'), symmetry=1, barrier=(82.587,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.90238,0.0448807,-3.72332e-05,1.67834e-08,-3.14335e-12,68003.3,26.9127], Tmin=(100,'K'), Tmax=(1251.2,'K')), NASAPolynomial(coeffs=[9.33711,0.0211122,-8.73819e-06,1.60057e-09,-1.09675e-13,66142.9,-10.6216], Tmin=(1251.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(564.776,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO) + radical(Allyl_P) + radical(C=CJO)"""),
)

species(
    label = '[CH2]C#CO[CH][CH2](19439)',
    structure = SMILES('[CH2]C#CO[CH][CH2]'),
    E0 = (530.091,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2100,2250,500,550,340.274,340.274,340.274],'cm^-1')),
        HinderedRotor(inertia=(0.291949,'amu*angstrom^2'), symmetry=1, barrier=(23.9878,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.291949,'amu*angstrom^2'), symmetry=1, barrier=(23.9878,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.291949,'amu*angstrom^2'), symmetry=1, barrier=(23.9878,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.291949,'amu*angstrom^2'), symmetry=1, barrier=(23.9878,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.236274,0.0689466,-7.69072e-05,4.01194e-08,-7.80224e-12,63902.5,24.9018], Tmin=(100,'K'), Tmax=(1418.34,'K')), NASAPolynomial(coeffs=[20.229,0.00436216,6.90157e-08,-1.38695e-10,1.23278e-14,59056.1,-75.6305], Tmin=(1418.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(530.091,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(241.12,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtOs) + radical(CJCO) + radical(Propargyl) + radical(CCsJOCs)"""),
)

species(
    label = 'C=[C]O[C]=[C]C(19440)',
    structure = SMILES('C=[C]O[C]=[C]C'),
    E0 = (651.118,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1670,1685,1700,300,370,440,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,289.979,290.176,290.235],'cm^-1')),
        HinderedRotor(inertia=(0.0952777,'amu*angstrom^2'), symmetry=1, barrier=(5.69449,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0953292,'amu*angstrom^2'), symmetry=1, barrier=(5.69283,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0953344,'amu*angstrom^2'), symmetry=1, barrier=(5.68826,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.83203,0.0524465,-7.25279e-05,6.27498e-08,-2.20645e-11,78384.9,27.3583], Tmin=(100,'K'), Tmax=(828.51,'K')), NASAPolynomial(coeffs=[5.20988,0.0277593,-1.26619e-05,2.37141e-09,-1.62169e-13,78112.8,13.4332], Tmin=(828.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(651.118,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO) + radical(C=CJO) + radical(Cds_S)"""),
)

species(
    label = 'C#CO[CH][C]C(19441)',
    structure = SMILES('C#CO[CH][C]C'),
    E0 = (628.71,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,750,770,3400,2100,2175,525,3025,407.5,1350,352.5,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.18782,'amu*angstrom^2'), symmetry=1, barrier=(27.3104,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.19007,'amu*angstrom^2'), symmetry=1, barrier=(27.362,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.1867,'amu*angstrom^2'), symmetry=1, barrier=(27.2846,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.18911,'amu*angstrom^2'), symmetry=1, barrier=(27.3399,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0533142,0.0739989,-8.64347e-05,4.69016e-08,-9.48074e-12,75769.5,21.901], Tmin=(100,'K'), Tmax=(1355.46,'K')), NASAPolynomial(coeffs=[21.2043,0.00353072,4.57412e-07,-2.17327e-10,1.80576e-14,70775.2,-83.8448], Tmin=(1355.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(628.71,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(241.12,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Ct-CtOs) + group(Ct-CtH) + radical(CCsJOCs) + radical(CCJ2_triplet)"""),
)

species(
    label = 'C=C1[CH]OC1=C(19442)',
    structure = SMILES('C=C1[CH]OC1=C'),
    E0 = (153.914,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.12234,0.0276527,2.80557e-05,-5.78742e-08,2.43877e-11,18591.5,14.9786], Tmin=(100,'K'), Tmax=(968.231,'K')), NASAPolynomial(coeffs=[13.1539,0.0156798,-5.45135e-06,1.03914e-09,-7.85309e-14,14880.3,-46.0196], Tmin=(968.231,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(153.914,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(257.749,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(12methylenecyclobutane) + radical(C=CCJ(O)C)"""),
)

species(
    label = 'C=[C]C1C[C]O1(19443)',
    structure = SMILES('C=[C]C1C[C]O1'),
    E0 = (669.753,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.01425,0.0313886,2.13358e-05,-6.05475e-08,2.96994e-11,80635.9,19.3366], Tmin=(100,'K'), Tmax=(880.398,'K')), NASAPolynomial(coeffs=[14.3879,0.00947444,2.26399e-07,-3.05289e-10,2.54471e-14,77127.7,-46.333], Tmin=(880.398,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(669.753,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Oxetane) + radical(CH2_triplet) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C#CO[C]C(19444)',
    structure = SMILES('[CH2]C#CO[C]C'),
    E0 = (599.034,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2100,2250,500,550,248.982,249.337,251.196,252.558],'cm^-1')),
        HinderedRotor(inertia=(0.519857,'amu*angstrom^2'), symmetry=1, barrier=(23.6655,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.521851,'amu*angstrom^2'), symmetry=1, barrier=(23.6711,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.534361,'amu*angstrom^2'), symmetry=1, barrier=(23.6716,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.535961,'amu*angstrom^2'), symmetry=1, barrier=(23.6904,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.96362,0.0569918,-4.34002e-05,5.09586e-09,4.77303e-12,72165.3,20.2481], Tmin=(100,'K'), Tmax=(971.837,'K')), NASAPolynomial(coeffs=[18.0406,0.0086939,-2.79423e-06,5.23313e-10,-4.00395e-14,67807.6,-66.9933], Tmin=(971.837,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(599.034,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(241.12,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtOs) + radical(CH2_triplet) + radical(Propargyl)"""),
)

species(
    label = '[CH]=C=CO[C]C(19445)',
    structure = SMILES('[CH]=C=CO[C]C'),
    E0 = (570.537,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,540,610,2055,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.18321,'amu*angstrom^2'), symmetry=1, barrier=(27.2044,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.18271,'amu*angstrom^2'), symmetry=1, barrier=(27.1927,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.18308,'amu*angstrom^2'), symmetry=1, barrier=(27.2013,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.210584,0.0708898,-7.8044e-05,3.95335e-08,-7.29636e-12,68790,24.0241], Tmin=(100,'K'), Tmax=(1578.54,'K')), NASAPolynomial(coeffs=[20.9673,0.0017608,2.34077e-06,-6.21823e-10,4.61275e-14,64030.7,-81.7115], Tmin=(1578.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(570.537,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ) + radical(CH2_triplet)"""),
)

species(
    label = '[CH2][C][O](2305)',
    structure = SMILES('[CH2][C][O]'),
    E0 = (641.712,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,180,1736.9],'cm^-1')),
        HinderedRotor(inertia=(0.485156,'amu*angstrom^2'), symmetry=1, barrier=(11.1547,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.0699,0.0246859,-4.66718e-05,4.62565e-08,-1.71212e-11,77209.5,11.3828], Tmin=(100,'K'), Tmax=(857.616,'K')), NASAPolynomial(coeffs=[3.88751,0.0110738,-5.72565e-06,1.10472e-09,-7.56931e-14,77429.6,9.66472], Tmin=(857.616,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(641.712,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CH2_triplet) + radical(CCOJ) + radical(CJCO)"""),
)

species(
    label = '[CH2]C1=CO[C]C1(19446)',
    structure = SMILES('[CH2]C1=CO[C]C1'),
    E0 = (444.909,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.82006,0.0250964,6.19695e-05,-1.18113e-07,5.35532e-11,53610.2,13.936], Tmin=(100,'K'), Tmax=(898.548,'K')), NASAPolynomial(coeffs=[21.6962,-0.00248161,6.33801e-06,-1.40604e-09,9.48552e-14,47579.6,-93.5095], Tmin=(898.548,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(444.909,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + ring(2,3-Dihydrofuran) + radical(CH2_triplet) + radical(Allyl_P)"""),
)

species(
    label = '[C]1CC[C]=CO1(19447)',
    structure = SMILES('[C]1CC[C]=CO1'),
    E0 = (544.444,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.06289,0.0236651,5.26666e-05,-9.74473e-08,4.304e-11,65568.9,14.3528], Tmin=(100,'K'), Tmax=(910.936,'K')), NASAPolynomial(coeffs=[17.6211,0.00493759,1.84694e-06,-4.94142e-10,3.09152e-14,60676.9,-70.5485], Tmin=(910.936,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(544.444,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(257.749,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(3,4-Dihydro-2H-pyran) + radical(CH2_triplet) + radical(Cds_S)"""),
)

species(
    label = '[CH2][C]O[C]=C[CH2](19448)',
    structure = SMILES('[CH2][C]O[C]=C[CH2]'),
    E0 = (842.288,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,354.113,354.113,354.113,354.113],'cm^-1')),
        HinderedRotor(inertia=(0.227621,'amu*angstrom^2'), symmetry=1, barrier=(20.2546,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.22762,'amu*angstrom^2'), symmetry=1, barrier=(20.2546,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.22762,'amu*angstrom^2'), symmetry=1, barrier=(20.2546,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.22762,'amu*angstrom^2'), symmetry=1, barrier=(20.2546,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 6,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.374678,0.0679473,-7.58267e-05,3.985e-08,-7.87453e-12,101444,26.9731], Tmin=(100,'K'), Tmax=(1359.67,'K')), NASAPolynomial(coeffs=[19.6882,0.00554334,-8.19783e-07,5.14991e-11,-1.30899e-15,96708.8,-70.2387], Tmin=(1359.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(842.288,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(241.12,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Allyl_P) + radical(CJCO) + radical(CH2_triplet) + radical(C=CJO)"""),
)

species(
    label = '[CH]C=CO[C][CH2](19449)',
    structure = SMILES('[CH]C=CO[C][CH2]'),
    E0 = (821.729,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,200,800,960,1120,1280,1440,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 6,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.303058,0.0739205,-7.48281e-05,3.57821e-08,-6.37722e-12,99003.9,27.1198], Tmin=(100,'K'), Tmax=(1583.72,'K')), NASAPolynomial(coeffs=[21.4323,0.00739923,-8.1357e-07,-8.87012e-12,4.20293e-15,93577.1,-83.132], Tmin=(1583.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(821.729,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(241.12,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(CH2_triplet) + radical(AllylJ2_triplet) + radical(CJCO)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.64289,'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="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53101,-0.000123661,-5.02999e-07,2.43531e-09,-1.40881e-12,-1046.98,2.96747], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.95258,0.0013969,-4.92632e-07,7.8601e-11,-4.60755e-15,-923.949,5.87189], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-8.64289,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: primaryThermoLibrary"""),
)

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"""),
)

species(
    label = 'He',
    structure = SMILES('[He]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (4.0026,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(84.8076,'J/mol'), sigma=(2.576,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], 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="""He""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'Ar',
    structure = SMILES('[Ar]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'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=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], 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="""Ar""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (512.577,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (731.528,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (709.074,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (752.861,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (585.135,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (676.7,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (625.366,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (793.919,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (857.749,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (830.918,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (824.152,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (971.478,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (971.478,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (515.506,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (809.83,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (962.702,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (1014.42,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (760.025,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (768.913,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (705.958,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (813.039,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (760.987,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (520.861,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (669.753,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (702.639,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (702.814,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (970.192,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (628.914,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (624.926,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (864.589,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (844.591,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=[C][CH]O[C]=C(17878)'],
    products = ['C=C=O(598)', 'C#C[CH2](17441)'],
    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(8)', '[CH]=C=CO[C]=C(19367)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    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 = ['H(8)', 'C#CO[CH][C]=C(19433)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS3',
    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 = 'reaction4',
    reactants = ['[C]=C(584)', 'C=C=C[O](12570)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.86749e+08,'m^3/(mol*s)'), n=-0.730906, Ea=(37.2121,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;Y_1centerbirad] + [Od_R;YJ] for rate rule [Od_R;Y_1centerbirad]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C=C=O(598)', '[CH][C]=C(18825)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS5',
    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;Y_1centerbirad]
Euclidian distance = 1.41421356237
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH]=C[CH]O[C]=C(19369)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3.3587e+07,'s^-1'), n=1.74167, Ea=(154.868,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_D;Cd_rad_out_singleH;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH]=CO[CH][C]=C(13824)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS7',
    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 = 'reaction8',
    reactants = ['[CH]=[C]CO[C]=C(17879)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3Hall;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R3HJ;Cd_rad_out_singleH;Cs_H_out_H/NonDeO]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH]=[C]OC[C]=C(17880)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.73633e+06,'s^-1'), n=1.92199, Ea=(209.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4Hall;Cd_rad_out_singleH;XH_out] for rate rule [R4HJ_1;Cd_rad_out_singleH;XH_out]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]=[C]O[CH]C=C(13825)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.24929e+07,'s^-1'), n=1.719, Ea=(309.087,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cd_H_out_doubleC] for rate rule [R5Hall;Cd_rad_out_singleH;Cd_H_out_doubleC]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH]=C=CO[CH][CH2](19371)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.24929e+07,'s^-1'), n=1.719, Ea=(309.087,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cd_H_out_doubleC] for rate rule [R5Hall;Cd_rad_out_singleH;Cd_H_out_doubleC]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['H(8)', '[CH]=[C][CH]O[C]=C(19373)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(4.34078e+06,'m^3/(mol*s)'), n=0.278577, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction13',
    reactants = ['H(8)', '[CH]=[C]O[CH][C]=C(19434)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(4.34078e+06,'m^3/(mol*s)'), n=0.278577, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=[C][CH]O[C]=C(17878)'],
    products = ['C=[C]C1OC1=C(19435)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(2.18e+16,'s^-1'), n=0, Ea=(2.9288,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3_SS;Y_rad_out;Ypri_rad_out]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2][C]=O(601)', '[CH][C]=C(18825)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.14854e+06,'m^3/(mol*s)'), n=0.575199, Ea=(34.3157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[C]=C(584)', '[CH2][C]=C[O](18757)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.14854e+06,'m^3/(mol*s)'), n=0.575199, Ea=(34.3157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction17',
    reactants = ['H(8)', '[CH2][C]=[C]O[C]=C(19436)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction18',
    reactants = ['H(8)', '[CH2]C#CO[C]=C(19437)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(4278.27,'m^3/(mol*s)'), n=1.383, Ea=(15.1097,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_Ct;HJ] for rate rule [Ct-O_Ct;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]C=[C]O[C]=C(19438)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.43441e+10,'s^-1'), n=1.037, Ea=(204.137,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_D;Cd_rad_out_singleNd;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]C#CO[CH][CH2](19439)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(3.36833e+07,'s^-1'), n=1.41, Ea=(175.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;Y_rad_out;Cd_H_out_doubleC] for rate rule [R3H_SS_O;Cd_rad_out;Cd_H_out_doubleC]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['C=[C]O[C]=[C]C(19440)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(7.74e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3Hall;Cd_rad_out_singleNd;Cs_H_out_2H] for rate rule [R3HJ;Cd_rad_out_singleNd;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C#CO[CH][C]C(19441)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(22.7193,'s^-1'), n=3.21897, Ea=(132.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R6Hall;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 = 'reaction23',
    reactants = ['C=[C][CH]O[C]=C(17878)'],
    products = ['C=C1[CH]OC1=C(19442)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSD;Y_rad_out;Ypri_rad_out]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C=[C][CH]O[C]=C(17878)'],
    products = ['C=[C]C1C[C]O1(19443)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(4.713e+10,'s^-1'), n=0.481, Ea=(157.176,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 155.3 to 157.2 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]C#CO[C]C(19444)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(3.33e+08,'s^-1'), n=1.1915, Ea=(103.605,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4Hall;Cd_rad_out_double;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH]=C=CO[C]C(19445)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(22.7193,'s^-1'), n=3.21897, Ea=(132.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R6Hall;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 = 'reaction27',
    reactants = ['[CH2][C][O](2305)', 'C#C[CH2](17441)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(40577.9,'m^3/(mol*s)'), n=0.702818, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_allenic;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -11.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction28',
    reactants = ['C=[C][CH]O[C]=C(17878)'],
    products = ['[CH2]C1=CO[C]C1(19446)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(4.4946e+10,'s^-1'), n=0.314866, Ea=(116.337,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_linear;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction29',
    reactants = ['C=[C][CH]O[C]=C(17878)'],
    products = ['[C]1CC[C]=CO1(19447)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(4.26053e+10,'s^-1'), n=0.2505, Ea=(112.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R6_linear;doublebond_intra_CdCdd;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2][C]O[C]=C[CH2](19448)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(2.24409e+10,'s^-1'), n=0.34095, Ea=(22.3009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH]C=CO[C][CH2](19449)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

network(
    label = '4051',
    isomers = [
        'C=[C][CH]O[C]=C(17878)',
    ],
    reactants = [
        ('C=C=O(598)', 'C#C[CH2](17441)'),
    ],
    bathGas = {
        'N2': 0.25,
        'Ne': 0.25,
        'He': 0.25,
        'Ar': 0.25,
    },
)

pressureDependence(
    label = '4051',
    Tmin = (1200,'K'),
    Tmax = (1500,'K'),
    Tcount = 10,
    Tlist = ([1201.48,1213.22,1236.21,1269.31,1310.55,1356.92,1404.16,1447.02,1479.84,1497.7],'K'),
    Pmin = (1,'atm'),
    Pmax = (10,'atm'),
    Pcount = 10,
    Plist = ([1.02771,1.14872,1.41959,1.89986,2.67608,3.83649,5.40396,7.23219,8.93758,9.98989],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)


9f20b98dd2e21f17db19e8ab17e2f71bf7ce3751
<mask token>

species(label='C=[C][CH]O[C]=C(17878)', structure=SMILES('C=[C][CH]O[C]=C'),
    E0=(512.577, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([1670, 
    1700, 300, 440, 3025, 407.5, 1350, 352.5, 2950, 3000, 3050, 3100, 1330,
    1430, 900, 1050, 1000, 1050, 1600, 1700, 180, 180, 867.328, 867.35],
    'cm^-1')), HinderedRotor(inertia=(0.0331847, 'amu*angstrom^2'),
    symmetry=1, barrier=(17.7201, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.770885, 'amu*angstrom^2'), symmetry=1, barrier
    =(17.7242, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    1.24111, 'amu*angstrom^2'), symmetry=1, barrier=(119.627, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=4, opticalIsomers=1,
    molecularWeight=(81.0926, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.625, 0.0481342, -
    4.09467e-05, 1.80835e-08, -3.22209e-12, 61737.6, 24.8507], Tmin=(100,
    'K'), Tmax=(1337.59, 'K')), NASAPolynomial(coeffs=[11.6506, 0.0181539, 
    -7.32713e-06, 1.32775e-09, -9.04673e-14, 59055.5, -26.4337], Tmin=(
    1337.59, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(512.577, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(245.277,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CJO) + radical(Cds_S) + radical(C=CCJ(O)C)'
    ))
species(label='C=C=O(598)', structure=SMILES('C=C=O'), E0=(-59.3981,
    '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=[3.52746, 0.00708371, 
    9.17709e-06, -1.64254e-08, 6.71115e-12, -7123.94, 5.7438], Tmin=(100,
    'K'), Tmax=(956.683, 'K')), NASAPolynomial(coeffs=[5.76495, 0.00596559,
    -1.98486e-06, 3.52744e-10, -2.51619e-14, -7929, -6.92178], Tmin=(
    956.683, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-59.3981, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(108.088,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cds-(Cdd-O2d)HH)'))
species(label='C#C[CH2](17441)', structure=SMILES('C#C[CH2]'), E0=(328.481,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3000, 3100, 440, 815,
    1455, 1000, 2175, 525, 1131.03, 1132.16, 1135.9], 'cm^-1')),
    HinderedRotor(inertia=(0.154206, 'amu*angstrom^2'), symmetry=1, barrier
    =(3.5455, 'kJ/mol'), semiclassical=False)], spinMultiplicity=2,
    opticalIsomers=1, molecularWeight=(39.0559, 'amu'), collisionModel=
    TransportData(shapeIndex=2, epsilon=(2095.25, 'J/mol'), sigma=(4.76,
    '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=[3.32026, 0.0108736, 
    8.62061e-06, -1.82973e-08, 7.68649e-12, 39535.3, 8.27851], Tmin=(100,
    'K'), Tmax=(960.555, 'K')), NASAPolynomial(coeffs=[6.38511, 0.00814486,
    -2.78734e-06, 4.95348e-10, -3.50148e-14, 38483.6, -8.79383], Tmin=(
    960.555, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(328.481, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(128.874,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Propargyl)'
    ))
species(label='H(8)', structure=SMILES('[H]'), E0=(211.805, '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, 25474.2, -
    0.444973], Tmin=(100, 'K'), Tmax=(3459.6, 'K')), NASAPolynomial(coeffs=
    [2.5, 9.20456e-12, -3.58608e-15, 6.15199e-19, -3.92042e-23, 25474.2, -
    0.444973], Tmin=(3459.6, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(211.805, 'kJ/mol'), Cp0=(20.7862, 'J/(mol*K)'),
    CpInf=(20.7862, 'J/(mol*K)'), label='H', comment=
    'Thermo library: primaryThermoLibrary'))
species(label='[CH]=C=CO[C]=C(19367)', structure=SMILES('[CH]=C=CO[C]=C'),
    E0=(504.613, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3120, 
    650, 792.5, 1650, 2950, 3100, 1380, 975, 1025, 1650, 540, 610, 2055, 
    3010, 987.5, 1337.5, 450, 1655, 1685, 370, 180, 180], 'cm^-1')),
    HinderedRotor(inertia=(1.21977, 'amu*angstrom^2'), symmetry=1, barrier=
    (28.0448, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    1.21614, 'amu*angstrom^2'), symmetry=1, barrier=(27.9614, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(80.0847, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.34459, 0.0510081, -
    5.26791e-05, 2.77943e-08, -5.63687e-12, 60792.9, 25.1839], Tmin=(100,
    'K'), Tmax=(1318.63, 'K')), NASAPolynomial(coeffs=[13.3316, 0.0108536, 
    -2.68749e-06, 3.38623e-10, -1.80043e-14, 57961.3, -34.7116], Tmin=(
    1318.63, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(504.613, '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(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=CJO) + radical(C=C=CJ)'
    ))
species(label='C#CO[CH][C]=C(19433)', structure=SMILES('C#CO[CH][C]=C'), E0
    =(482.159, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([1685, 370,
    3025, 407.5, 1350, 352.5, 750, 770, 3400, 2100, 2175, 525, 2950, 3100, 
    1380, 975, 1025, 1650, 279.578, 279.624, 279.675], 'cm^-1')),
    HinderedRotor(inertia=(0.594566, 'amu*angstrom^2'), symmetry=1, barrier
    =(32.9757, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.594628, 'amu*angstrom^2'), symmetry=1, barrier=(32.9749, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.594237, 'amu*angstrom^2'
    ), symmetry=1, barrier=(32.9753, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=3, opticalIsomers=1, molecularWeight=(80.0847, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    1.36759, 0.0525792, -5.21763e-05, 2.56965e-08, -4.95256e-12, 58089.6, 
    20.1027], Tmin=(100, 'K'), Tmax=(1266.22, 'K')), NASAPolynomial(coeffs=
    [13.9321, 0.0128878, -5.15679e-06, 9.40687e-10, -6.48368e-14, 54907.7, 
    -43.4797], Tmin=(1266.22, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(482.159, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(220.334, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtOs) + group(Ct-CtH) + radical(C=CCJ(O)C) + radical(Cds_S)'
    ))
species(label='[C]=C(584)', structure=SMILES('[C]=C'), E0=(600.251,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2950, 3100, 1380, 
    975, 1025, 1650], 'cm^-1'))], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(26.0373, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.94093, -0.00117598, 
    1.80376e-05, -2.01208e-08, 6.96659e-12, 72197.9, 5.25681], Tmin=(100,
    'K'), Tmax=(976.125, 'K')), NASAPolynomial(coeffs=[3.93016, 0.00536132,
    -1.98619e-06, 3.69549e-10, -2.66221e-14, 71890.7, 3.724], Tmin=(976.125,
    'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(
    600.251, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CdCdJ2_triplet)'
    ))
species(label='C=C=C[O](12570)', structure=SMILES('C=C=C[O]'), E0=(115.398,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2950, 3100, 1380, 
    975, 1025, 1650, 3010, 987.5, 1337.5, 450, 1655, 540, 610, 2055, 180],
    'cm^-1'))], spinMultiplicity=2, opticalIsomers=1, molecularWeight=(
    55.0553, 'amu'), energyTransferModel=SingleExponentialDown(alpha0=(
    3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85), thermo=NASA(polynomials=[
    NASAPolynomial(coeffs=[2.73497, 0.0165704, 2.41315e-05, -5.11524e-08, 
    2.31238e-11, 13935.2, 12.0298], Tmin=(100, 'K'), Tmax=(921.695, 'K')),
    NASAPolynomial(coeffs=[12.9299, 0.00148105, 1.24089e-06, -2.76514e-10, 
    1.55495e-14, 10817.5, -43.0414], Tmin=(921.695, 'K'), Tmax=(5000, 'K'))
    ], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(115.398, 'kJ/mol'), Cp0=(
    33.2579, 'J/(mol*K)'), CpInf=(157.975, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=COJ)'
    ))
species(label='[CH][C]=C(18825)', structure=SMILES('[CH][C]=C'), E0=(614.65,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2950, 3100, 1380, 
    975, 1025, 1650, 1685, 370, 228.264, 228.889, 229.07], 'cm^-1')),
    HinderedRotor(inertia=(1.35219, 'amu*angstrom^2'), symmetry=1, barrier=
    (50.6528, 'kJ/mol'), semiclassical=False)], spinMultiplicity=4,
    opticalIsomers=1, molecularWeight=(39.0559, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.27541, 0.0127954, 
    9.49515e-06, -1.56026e-08, 5.42938e-12, 73954, 11.3502], Tmin=(100, 'K'
    ), Tmax=(1063.31, 'K')), NASAPolynomial(coeffs=[4.18965, 0.0168435, -
    6.77763e-06, 1.22218e-09, -8.33556e-14, 73336.3, 4.89309], Tmin=(
    1063.31, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(614.65, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(128.874,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(AllylJ2_triplet)'
    ))
species(label='[CH]=C[CH]O[C]=C(19369)', structure=SMILES(
    '[CH]=C[CH]O[C]=C'), E0=(521.831, 'kJ/mol'), modes=[HarmonicOscillator(
    frequencies=([1685, 370, 3025, 407.5, 1350, 352.5, 3010, 987.5, 1337.5,
    450, 1655, 3120, 650, 792.5, 1650, 2950, 3100, 1380, 975, 1025, 1650, 
    180, 180, 751.666], 'cm^-1')), HinderedRotor(inertia=(0.0441697,
    'amu*angstrom^2'), symmetry=1, barrier=(17.7016, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.0441547,
    'amu*angstrom^2'), symmetry=1, barrier=(17.7009, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(1.68015, 'amu*angstrom^2'),
    symmetry=1, barrier=(38.63, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=4, opticalIsomers=1, molecularWeight=(81.0926, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    1.53123, 0.0477042, -3.52207e-05, 9.5842e-09, 2.44451e-13, 62856.4, 
    25.1157], Tmin=(100, 'K'), Tmax=(1055.07, 'K')), NASAPolynomial(coeffs=
    [12.6255, 0.0165415, -6.41034e-06, 1.16984e-09, -8.15192e-14, 59908.8, 
    -31.877], Tmin=(1055.07, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(521.831, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(245.277, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CJO) + radical(C=CCJ(O)C) + radical(Cds_P)'
    ))
species(label='[CH]=CO[CH][C]=C(13824)', structure=SMILES(
    '[CH]=CO[CH][C]=C'), E0=(519.929, 'kJ/mol'), modes=[HarmonicOscillator(
    frequencies=([1685, 370, 3025, 407.5, 1350, 352.5, 3010, 987.5, 1337.5,
    450, 1655, 3120, 650, 792.5, 1650, 2950, 3100, 1380, 975, 1025, 1650, 
    332.581, 332.598, 332.606], 'cm^-1')), HinderedRotor(inertia=(0.328113,
    'amu*angstrom^2'), symmetry=1, barrier=(25.7558, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.328174, 'amu*angstrom^2'
    ), symmetry=1, barrier=(25.7552, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.328054, 'amu*angstrom^2'), symmetry=1, barrier
    =(25.7554, 'kJ/mol'), semiclassical=False)], spinMultiplicity=4,
    opticalIsomers=1, molecularWeight=(81.0926, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.32699, 0.0501221, 
    -3.18223e-05, -1.30097e-09, 5.91691e-12, 62637.1, 23.1922], Tmin=(100,
    'K'), Tmax=(968.32, 'K')), NASAPolynomial(coeffs=[15.2158, 0.0125132, -
    4.17937e-06, 7.45962e-10, -5.35942e-14, 59020.7, -48.1509], Tmin=(
    968.32, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0
    =(519.929, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(245.277,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CCJ(O)C) + radical(Cds_P) + radical(Cds_S)'
    ))
species(label='[CH]=[C]CO[C]=C(17879)', structure=SMILES('[CH]=[C]CO[C]=C'),
    E0=(648.734, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([1670, 
    1700, 300, 440, 2750, 2850, 1437.5, 1250, 1305, 750, 350, 3120, 650, 
    792.5, 1650, 2950, 3100, 1380, 975, 1025, 1650, 352.913, 352.917, 
    352.93], 'cm^-1')), HinderedRotor(inertia=(0.175676, 'amu*angstrom^2'),
    symmetry=1, barrier=(15.5279, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.175683, 'amu*angstrom^2'), symmetry=1, barrier
    =(15.5279, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.17568, 'amu*angstrom^2'), symmetry=1, barrier=(15.528, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=4, opticalIsomers=1,
    molecularWeight=(81.0926, 'amu'), collisionModel=TransportData(
    shapeIndex=2, epsilon=(3208.06, 'J/mol'), sigma=(5.53191, 'angstroms'),
    dipoleMoment=(0, 'C*m'), polarizability=(0, 'angstroms^3'),
    rotrelaxcollnum=0, comment=
    'Epsilon & sigma estimated with Tc=501.09 K, Pc=43 bar (from Joback method)'
    ), energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'),
    T0=(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=
    [1.28575, 0.0546868, -5.51644e-05, 2.8389e-08, -5.73388e-12, 78126.7, 
    25.5344], Tmin=(100, 'K'), Tmax=(1210.97, 'K')), NASAPolynomial(coeffs=
    [13.4853, 0.01439, -5.2497e-06, 9.09901e-10, -6.09176e-14, 75172, -
    35.6567], Tmin=(1210.97, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(648.734, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(245.277, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(C=CJO) + radical(Cds_P)'
    ))
species(label='[CH]=[C]OC[C]=C(17880)', structure=SMILES('[CH]=[C]OC[C]=C'),
    E0=(648.734, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([1670, 
    1700, 300, 440, 2750, 2850, 1437.5, 1250, 1305, 750, 350, 3120, 650, 
    792.5, 1650, 2950, 3100, 1380, 975, 1025, 1650, 352.923, 352.923, 
    352.923], 'cm^-1')), HinderedRotor(inertia=(0.175682, 'amu*angstrom^2'),
    symmetry=1, barrier=(15.5279, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.175682, 'amu*angstrom^2'), symmetry=1, barrier
    =(15.5279, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.175682, 'amu*angstrom^2'), symmetry=1, barrier=(15.5279, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=4, opticalIsomers=1,
    molecularWeight=(81.0926, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.28575, 0.0546868, -
    5.51644e-05, 2.8389e-08, -5.73388e-12, 78126.7, 25.5344], Tmin=(100,
    'K'), Tmax=(1210.97, 'K')), NASAPolynomial(coeffs=[13.4853, 0.01439, -
    5.2497e-06, 9.09901e-10, -6.09175e-14, 75172, -35.6567], Tmin=(1210.97,
    'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(
    648.734, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(245.277,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_S) + radical(C=CJO)'
    ))
species(label='[CH]=[C]O[CH]C=C(13825)', structure=SMILES(
    '[CH]=[C]O[CH]C=C'), E0=(521.831, 'kJ/mol'), modes=[HarmonicOscillator(
    frequencies=([1685, 370, 3025, 407.5, 1350, 352.5, 3010, 987.5, 1337.5,
    450, 1655, 3120, 650, 792.5, 1650, 2950, 3100, 1380, 975, 1025, 1650, 
    180, 751.6, 751.621], 'cm^-1')), HinderedRotor(inertia=(0.769892,
    'amu*angstrom^2'), symmetry=1, barrier=(17.7013, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.0441615,
    'amu*angstrom^2'), symmetry=1, barrier=(17.7011, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(1.68015, 'amu*angstrom^2'),
    symmetry=1, barrier=(38.63, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=4, opticalIsomers=1, molecularWeight=(81.0926, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    1.53123, 0.0477042, -3.52207e-05, 9.58418e-09, 2.44455e-13, 62856.4, 
    25.1157], Tmin=(100, 'K'), Tmax=(1055.07, 'K')), NASAPolynomial(coeffs=
    [12.6255, 0.0165415, -6.41034e-06, 1.16984e-09, -8.15192e-14, 59908.8, 
    -31.877], Tmin=(1055.07, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(521.831, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(245.277, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=CJO) + radical(C=CCJ(O)C)'
    ))
species(label='[CH]=C=CO[CH][CH2](19371)', structure=SMILES(
    '[CH]=C=CO[CH][CH2]'), E0=(515.065, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3120, 650, 792.5, 1650, 3025, 407.5, 
    1350, 352.5, 540, 610, 2055, 3010, 987.5, 1337.5, 450, 1655, 3000, 3100,
    440, 815, 1455, 1000, 180, 180], 'cm^-1')), HinderedRotor(inertia=(
    1.14539, 'amu*angstrom^2'), symmetry=1, barrier=(26.3347, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(1.1452, 'amu*angstrom^2'),
    symmetry=1, barrier=(26.3303, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(1.14566, 'amu*angstrom^2'), symmetry=1, barrier=
    (26.3409, 'kJ/mol'), semiclassical=False)], spinMultiplicity=4,
    opticalIsomers=1, molecularWeight=(81.0926, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.31606, 0.0773785,
    -9.29954e-05, 5.09717e-08, -1.01721e-11, 62118.5, 26.4561], Tmin=(100,
    'K'), Tmax=(1446.16, 'K')), NASAPolynomial(coeffs=[22.1395, -0.00016562,
    3.44342e-06, -8.65226e-10, 6.47665e-14, 57237.5, -84.5834], Tmin=(
    1446.16, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(515.065, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(245.277,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CCsJOC(O)) + radical(C=C=CJ) + radical(CJCO)'
    ))
species(label='[CH]=[C][CH]O[C]=C(19373)', structure=SMILES(
    '[CH]=[C][CH]O[C]=C'), E0=(759.673, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([1670, 1700, 300, 440, 3025, 407.5, 
    1350, 352.5, 3120, 650, 792.5, 1650, 2950, 3100, 1380, 975, 1025, 1650,
    362.478, 362.494, 363.169], 'cm^-1')), HinderedRotor(inertia=(0.236194,
    'amu*angstrom^2'), symmetry=1, barrier=(21.9728, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.0012826,
    'amu*angstrom^2'), symmetry=1, barrier=(0.119627, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.423261, 'amu*angstrom^2'
    ), symmetry=1, barrier=(39.4766, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=5, opticalIsomers=1, molecularWeight=(80.0847, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    1.69949, 0.0499227, -5.16583e-05, 2.8014e-08, -6.09937e-12, 91451, 
    24.9866], Tmin=(100, 'K'), Tmax=(1109.65, 'K')), NASAPolynomial(coeffs=
    [10.8033, 0.0171055, -7.29632e-06, 1.3616e-09, -9.46269e-14, 89430.6, -
    19.8813], Tmin=(1109.65, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(759.673, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(220.334, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_S) + radical(C=CCJ(O)C) + radical(C=CJO)'
    ))
species(label='[CH]=[C]O[CH][C]=C(19434)', structure=SMILES(
    '[CH]=[C]O[CH][C]=C'), E0=(759.673, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([1670, 1700, 300, 440, 3025, 407.5, 
    1350, 352.5, 3120, 650, 792.5, 1650, 2950, 3100, 1380, 975, 1025, 1650,
    362.518, 362.522, 362.611], 'cm^-1')), HinderedRotor(inertia=(0.235559,
    'amu*angstrom^2'), symmetry=1, barrier=(21.9727, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.0012824,
    'amu*angstrom^2'), symmetry=1, barrier=(0.119627, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.423333, 'amu*angstrom^2'
    ), symmetry=1, barrier=(39.4772, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=5, opticalIsomers=1, molecularWeight=(80.0847, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    1.69949, 0.0499227, -5.16583e-05, 2.80141e-08, -6.09937e-12, 91451, 
    24.9866], Tmin=(100, 'K'), Tmax=(1109.64, 'K')), NASAPolynomial(coeffs=
    [10.8033, 0.0171055, -7.29633e-06, 1.36161e-09, -9.4627e-14, 89430.6, -
    19.8813], Tmin=(1109.64, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(759.673, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(220.334, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(C=CCJ(O)C) + radical(C=CJO) + radical(Cds_P)'
    ))
species(label='C=[C]C1OC1=C(19435)', structure=SMILES('C=[C]C1OC1=C'), E0=(
    320.055, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(81.0926, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.74713, 0.0326181, 
    2.51552e-05, -6.66171e-08, 3.06709e-11, 38590.4, 17.6264], Tmin=(100,
    'K'), Tmax=(939.325, 'K')), NASAPolynomial(coeffs=[18.1591, 0.00563047,
    -2.55825e-07, 3.95049e-11, -1.02129e-14, 33614.6, -70.5987], Tmin=(
    939.325, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(320.055, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(253.591,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methyleneoxirane) + radical(Cds_S)'
    ))
species(label='[CH2][C]=O(601)', structure=SMILES('[CH2][C]=O'), E0=(
    160.864, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3000, 3100,
    440, 815, 1455, 1000, 672.051, 672.102], 'cm^-1')), HinderedRotor(
    inertia=(0.000373196, '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=[3.57974, 0.00389613, 
    2.17609e-05, -3.06386e-08, 1.18311e-11, 19367.5, 10.1348], Tmin=(100,
    'K'), Tmax=(961.532, 'K')), NASAPolynomial(coeffs=[6.4326, 0.00553733, 
    -1.87382e-06, 3.59985e-10, -2.76653e-14, 18194.3, -6.76404], Tmin=(
    961.532, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(160.864, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(103.931,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH) + radical(CJC=O) + radical(CsCJ=O)'
    ))
species(label='[CH2][C]=C[O](18757)', structure=SMILES('[CH2][C]=C[O]'), E0
    =(328.135, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([1685, 370,
    3000, 3100, 440, 815, 1455, 1000, 3010, 987.5, 1337.5, 450, 1655, 180],
    'cm^-1')), HinderedRotor(inertia=(1.58249, 'amu*angstrom^2'), symmetry=
    1, barrier=(36.3845, 'kJ/mol'), semiclassical=False)], spinMultiplicity
    =4, opticalIsomers=1, molecularWeight=(55.0553, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    2.66329, 0.0190212, 1.69875e-05, -4.37428e-08, 2.05267e-11, 39523.3, 
    13.9877], Tmin=(100, 'K'), Tmax=(919.391, 'K')), NASAPolynomial(coeffs=
    [12.8314, 0.0017832, 1.05974e-06, -2.5062e-10, 1.45216e-14, 36512.4, -
    40.4192], Tmin=(919.391, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(328.135, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(153.818, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Allyl_P) + radical(C=COJ) + radical(Cds_S)'
    ))
species(label='[CH2][C]=[C]O[C]=C(19436)', structure=SMILES(
    '[CH2][C]=[C]O[C]=C'), E0=(802.618, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([2950, 3100, 1380, 975, 1025, 1650, 
    3000, 3100, 440, 815, 1455, 1000, 1670, 1685, 1700, 300, 370, 440, 
    355.997, 356.485, 356.803], 'cm^-1')), HinderedRotor(inertia=(0.065137,
    'amu*angstrom^2'), symmetry=1, barrier=(5.8778, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.00133125,
    'amu*angstrom^2'), symmetry=1, barrier=(0.119627, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(1.00686, 'amu*angstrom^2'),
    symmetry=1, barrier=(90.5806, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=5, opticalIsomers=1, molecularWeight=(80.0847, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    1.89738, 0.0490775, -6.03727e-05, 4.37921e-08, -1.31832e-11, 96605.7, 
    27.4104], Tmin=(100, 'K'), Tmax=(803.32, 'K')), NASAPolynomial(coeffs=[
    7.33244, 0.022012, -9.82989e-06, 1.84319e-09, -1.27149e-13, 95732.6, 
    2.38013], Tmin=(803.32, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax
    =(5000, 'K'), E0=(802.618, '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(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Allyl_P) + radical(Cds_S) + radical(C=CJO) + radical(C=CJO)'
    ))
species(label='[CH2]C#CO[C]=C(19437)', structure=SMILES('[CH2]C#CO[C]=C'),
    E0=(533.11, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2950, 
    3100, 1380, 975, 1025, 1650, 3000, 3100, 440, 815, 1455, 1000, 2100, 
    2250, 500, 550, 1685, 370, 180, 1021.44, 1022.87], 'cm^-1')),
    HinderedRotor(inertia=(0.890412, 'amu*angstrom^2'), symmetry=1, barrier
    =(20.4723, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    0.237847, 'amu*angstrom^2'), symmetry=1, barrier=(20.498, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(5.20297, 'amu*angstrom^2'),
    symmetry=1, barrier=(119.627, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=3, opticalIsomers=1, molecularWeight=(80.0847, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    2.02692, 0.04274, -3.69722e-05, 1.6901e-08, -3.18246e-12, 64189.9, 
    23.1845], Tmin=(100, 'K'), Tmax=(1248.22, 'K')), NASAPolynomial(coeffs=
    [9.49071, 0.0188221, -8.23006e-06, 1.55016e-09, -1.07943e-13, 62326.6, 
    -14.4789], Tmin=(1248.22, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(533.11, '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(Cs-CtHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtOs) + radical(C=CJO) + radical(Propargyl)'
    ))
species(label='[CH2]C=[C]O[C]=C(19438)', structure=SMILES(
    '[CH2]C=[C]O[C]=C'), E0=(564.776, 'kJ/mol'), modes=[HarmonicOscillator(
    frequencies=([1670, 1700, 300, 440, 2950, 3100, 1380, 975, 1025, 1650, 
    3010, 987.5, 1337.5, 450, 1655, 3000, 3100, 440, 815, 1455, 1000, 
    252.097, 252.163, 796.591], 'cm^-1')), HinderedRotor(inertia=(
    0.00352015, 'amu*angstrom^2'), symmetry=1, barrier=(17.0632, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.445847, 'amu*angstrom^2'
    ), symmetry=1, barrier=(20.0895, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(1.83082, 'amu*angstrom^2'), symmetry=1, barrier=
    (82.587, 'kJ/mol'), semiclassical=False)], spinMultiplicity=4,
    opticalIsomers=1, molecularWeight=(81.0926, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.90238, 0.0448807, 
    -3.72332e-05, 1.67834e-08, -3.14335e-12, 68003.3, 26.9127], Tmin=(100,
    'K'), Tmax=(1251.2, 'K')), NASAPolynomial(coeffs=[9.33711, 0.0211122, -
    8.73819e-06, 1.60057e-09, -1.09675e-13, 66142.9, -10.6216], Tmin=(
    1251.2, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0
    =(564.776, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(245.277,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO) + radical(Allyl_P) + radical(C=CJO)'
    ))
species(label='[CH2]C#CO[CH][CH2](19439)', structure=SMILES(
    '[CH2]C#CO[CH][CH2]'), E0=(530.091, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([3025, 407.5, 1350, 352.5, 3000, 
    3033.33, 3066.67, 3100, 415, 465, 780, 850, 1435, 1475, 900, 1100, 2100,
    2250, 500, 550, 340.274, 340.274, 340.274], 'cm^-1')), HinderedRotor(
    inertia=(0.291949, 'amu*angstrom^2'), symmetry=1, barrier=(23.9878,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.291949,
    'amu*angstrom^2'), symmetry=1, barrier=(23.9878, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.291949, 'amu*angstrom^2'
    ), symmetry=1, barrier=(23.9878, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.291949, 'amu*angstrom^2'), symmetry=1, barrier
    =(23.9878, 'kJ/mol'), semiclassical=False)], spinMultiplicity=4,
    opticalIsomers=1, molecularWeight=(81.0926, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.236274, 0.0689466,
    -7.69072e-05, 4.01194e-08, -7.80224e-12, 63902.5, 24.9018], Tmin=(100,
    'K'), Tmax=(1418.34, 'K')), NASAPolynomial(coeffs=[20.229, 0.00436216, 
    6.90157e-08, -1.38695e-10, 1.23278e-14, 59056.1, -75.6305], Tmin=(
    1418.34, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(530.091, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(241.12,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtOs) + radical(CJCO) + radical(Propargyl) + radical(CCsJOCs)'
    ))
species(label='C=[C]O[C]=[C]C(19440)', structure=SMILES('C=[C]O[C]=[C]C'),
    E0=(651.118, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([1670, 
    1685, 1700, 300, 370, 440, 2750, 2800, 2850, 1350, 1500, 750, 1050, 
    1375, 1000, 2950, 3100, 1380, 975, 1025, 1650, 289.979, 290.176, 
    290.235], 'cm^-1')), HinderedRotor(inertia=(0.0952777, 'amu*angstrom^2'
    ), symmetry=1, barrier=(5.69449, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.0953292, 'amu*angstrom^2'), symmetry=1,
    barrier=(5.69283, 'kJ/mol'), semiclassical=False), HinderedRotor(
    inertia=(0.0953344, 'amu*angstrom^2'), symmetry=1, barrier=(5.68826,
    'kJ/mol'), semiclassical=False)], spinMultiplicity=4, opticalIsomers=1,
    molecularWeight=(81.0926, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.83203, 0.0524465, -
    7.25279e-05, 6.27498e-08, -2.20645e-11, 78384.9, 27.3583], Tmin=(100,
    'K'), Tmax=(828.51, 'K')), NASAPolynomial(coeffs=[5.20988, 0.0277593, -
    1.26619e-05, 2.37141e-09, -1.62169e-13, 78112.8, 13.4332], Tmin=(828.51,
    'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(
    651.118, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(245.277,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO) + radical(C=CJO) + radical(Cds_S)'
    ))
species(label='C#CO[CH][C]C(19441)', structure=SMILES('C#CO[CH][C]C'), E0=(
    628.71, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 2800, 
    2850, 1350, 1500, 750, 1050, 1375, 1000, 750, 770, 3400, 2100, 2175, 
    525, 3025, 407.5, 1350, 352.5, 180, 180, 180, 180], 'cm^-1')),
    HinderedRotor(inertia=(1.18782, 'amu*angstrom^2'), symmetry=1, barrier=
    (27.3104, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    1.19007, 'amu*angstrom^2'), symmetry=1, barrier=(27.362, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(1.1867, 'amu*angstrom^2'),
    symmetry=1, barrier=(27.2846, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(1.18911, 'amu*angstrom^2'), symmetry=1, barrier=
    (27.3399, 'kJ/mol'), semiclassical=False)], spinMultiplicity=4,
    opticalIsomers=1, molecularWeight=(81.0926, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0533142, 0.0739989,
    -8.64347e-05, 4.69016e-08, -9.48074e-12, 75769.5, 21.901], Tmin=(100,
    'K'), Tmax=(1355.46, 'K')), NASAPolynomial(coeffs=[21.2043, 0.00353072,
    4.57412e-07, -2.17327e-10, 1.80576e-14, 70775.2, -83.8448], Tmin=(
    1355.46, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(628.71, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(241.12,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Ct-CtOs) + group(Ct-CtH) + radical(CCsJOCs) + radical(CCJ2_triplet)'
    ))
species(label='C=C1[CH]OC1=C(19442)', structure=SMILES('C=C1[CH]OC1=C'), E0
    =(153.914, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(81.0926, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.12234, 0.0276527, 
    2.80557e-05, -5.78742e-08, 2.43877e-11, 18591.5, 14.9786], Tmin=(100,
    'K'), Tmax=(968.231, 'K')), NASAPolynomial(coeffs=[13.1539, 0.0156798, 
    -5.45135e-06, 1.03914e-09, -7.85309e-14, 14880.3, -46.0196], Tmin=(
    968.231, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(153.914, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(257.749,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(12methylenecyclobutane) + radical(C=CCJ(O)C)'
    ))
species(label='C=[C]C1C[C]O1(19443)', structure=SMILES('C=[C]C1C[C]O1'), E0
    =(669.753, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(81.0926, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.01425, 0.0313886, 
    2.13358e-05, -6.05475e-08, 2.96994e-11, 80635.9, 19.3366], Tmin=(100,
    'K'), Tmax=(880.398, 'K')), NASAPolynomial(coeffs=[14.3879, 0.00947444,
    2.26399e-07, -3.05289e-10, 2.54471e-14, 77127.7, -46.333], Tmin=(
    880.398, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(669.753, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(253.591,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Oxetane) + radical(CH2_triplet) + radical(Cds_S)'
    ))
species(label='[CH2]C#CO[C]C(19444)', structure=SMILES('[CH2]C#CO[C]C'), E0
    =(599.034, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 
    2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 3000, 3100, 440, 815, 
    1455, 1000, 2100, 2250, 500, 550, 248.982, 249.337, 251.196, 252.558],
    'cm^-1')), HinderedRotor(inertia=(0.519857, 'amu*angstrom^2'), symmetry
    =1, barrier=(23.6655, 'kJ/mol'), semiclassical=False), HinderedRotor(
    inertia=(0.521851, 'amu*angstrom^2'), symmetry=1, barrier=(23.6711,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.534361,
    'amu*angstrom^2'), symmetry=1, barrier=(23.6716, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.535961, 'amu*angstrom^2'
    ), symmetry=1, barrier=(23.6904, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=4, opticalIsomers=1, molecularWeight=(81.0926, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    0.96362, 0.0569918, -4.34002e-05, 5.09586e-09, 4.77303e-12, 72165.3, 
    20.2481], Tmin=(100, 'K'), Tmax=(971.837, 'K')), NASAPolynomial(coeffs=
    [18.0406, 0.0086939, -2.79423e-06, 5.23313e-10, -4.00395e-14, 67807.6, 
    -66.9933], Tmin=(971.837, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(599.034, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(241.12, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtOs) + radical(CH2_triplet) + radical(Propargyl)'
    ))
species(label='[CH]=C=CO[C]C(19445)', structure=SMILES('[CH]=C=CO[C]C'), E0
    =(570.537, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3120, 650,
    792.5, 1650, 2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 3010,
    987.5, 1337.5, 450, 1655, 540, 610, 2055, 180, 180, 180], 'cm^-1')),
    HinderedRotor(inertia=(1.18321, 'amu*angstrom^2'), symmetry=1, barrier=
    (27.2044, 'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(
    1.18271, 'amu*angstrom^2'), symmetry=1, barrier=(27.1927, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(1.18308, 'amu*angstrom^2'),
    symmetry=1, barrier=(27.2013, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=4, opticalIsomers=1, molecularWeight=(81.0926, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-
    0.210584, 0.0708898, -7.8044e-05, 3.95335e-08, -7.29636e-12, 68790, 
    24.0241], Tmin=(100, 'K'), Tmax=(1578.54, 'K')), NASAPolynomial(coeffs=
    [20.9673, 0.0017608, 2.34077e-06, -6.21823e-10, 4.61275e-14, 64030.7, -
    81.7115], Tmin=(1578.54, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(570.537, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(245.277, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ) + radical(CH2_triplet)'
    ))
species(label='[CH2][C][O](2305)', structure=SMILES('[CH2][C][O]'), E0=(
    641.712, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3000, 3100,
    440, 815, 1455, 1000, 180, 1736.9], 'cm^-1')), HinderedRotor(inertia=(
    0.485156, 'amu*angstrom^2'), symmetry=1, barrier=(11.1547, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=5, opticalIsomers=1,
    molecularWeight=(42.0367, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.0699, 0.0246859, -
    4.66718e-05, 4.62565e-08, -1.71212e-11, 77209.5, 11.3828], Tmin=(100,
    'K'), Tmax=(857.616, 'K')), NASAPolynomial(coeffs=[3.88751, 0.0110738, 
    -5.72565e-06, 1.10472e-09, -7.56931e-14, 77429.6, 9.66472], Tmin=(
    857.616, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(641.712, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(103.931,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CH2_triplet) + radical(CCOJ) + radical(CJCO)'
    ))
species(label='[CH2]C1=CO[C]C1(19446)', structure=SMILES('[CH2]C1=CO[C]C1'),
    E0=(444.909, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(81.0926, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.82006, 0.0250964, 
    6.19695e-05, -1.18113e-07, 5.35532e-11, 53610.2, 13.936], Tmin=(100,
    'K'), Tmax=(898.548, 'K')), NASAPolynomial(coeffs=[21.6962, -0.00248161,
    6.33801e-06, -1.40604e-09, 9.48552e-14, 47579.6, -93.5095], Tmin=(
    898.548, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(444.909, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(253.591,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + ring(2,3-Dihydrofuran) + radical(CH2_triplet) + radical(Allyl_P)'
    ))
species(label='[C]1CC[C]=CO1(19447)', structure=SMILES('[C]1CC[C]=CO1'), E0
    =(544.444, 'kJ/mol'), spinMultiplicity=1, opticalIsomers=1,
    molecularWeight=(81.0926, 'amu'), energyTransferModel=
    SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85),
    thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.06289, 0.0236651, 
    5.26666e-05, -9.74473e-08, 4.304e-11, 65568.9, 14.3528], Tmin=(100, 'K'
    ), Tmax=(910.936, 'K')), NASAPolynomial(coeffs=[17.6211, 0.00493759, 
    1.84694e-06, -4.94142e-10, 3.09152e-14, 60676.9, -70.5485], Tmin=(
    910.936, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(544.444, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(257.749,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(3,4-Dihydro-2H-pyran) + radical(CH2_triplet) + radical(Cds_S)'
    ))
species(label='[CH2][C]O[C]=C[CH2](19448)', structure=SMILES(
    '[CH2][C]O[C]=C[CH2]'), E0=(842.288, 'kJ/mol'), modes=[
    HarmonicOscillator(frequencies=([1685, 370, 3010, 987.5, 1337.5, 450, 
    1655, 3000, 3033.33, 3066.67, 3100, 415, 465, 780, 850, 1435, 1475, 900,
    1100, 354.113, 354.113, 354.113, 354.113], 'cm^-1')), HinderedRotor(
    inertia=(0.227621, 'amu*angstrom^2'), symmetry=1, barrier=(20.2546,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.22762,
    'amu*angstrom^2'), symmetry=1, barrier=(20.2546, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.22762, 'amu*angstrom^2'),
    symmetry=1, barrier=(20.2546, 'kJ/mol'), semiclassical=False),
    HinderedRotor(inertia=(0.22762, 'amu*angstrom^2'), symmetry=1, barrier=
    (20.2546, 'kJ/mol'), semiclassical=False)], spinMultiplicity=6,
    opticalIsomers=1, molecularWeight=(81.0926, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.374678, 0.0679473,
    -7.58267e-05, 3.985e-08, -7.87453e-12, 101444, 26.9731], Tmin=(100, 'K'
    ), Tmax=(1359.67, 'K')), NASAPolynomial(coeffs=[19.6882, 0.00554334, -
    8.19783e-07, 5.14991e-11, -1.30899e-15, 96708.8, -70.2387], Tmin=(
    1359.67, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(842.288, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(241.12,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Allyl_P) + radical(CJCO) + radical(CH2_triplet) + radical(C=CJO)'
    ))
species(label='[CH]C=CO[C][CH2](19449)', structure=SMILES(
    '[CH]C=CO[C][CH2]'), E0=(821.729, 'kJ/mol'), modes=[HarmonicOscillator(
    frequencies=([2995, 3025, 975, 1000, 1300, 1375, 400, 500, 1630, 1680, 
    3000, 3100, 440, 815, 1455, 1000, 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), HinderedRotor(inertia=(0.156089, 'amu*angstrom^2'
    ), symmetry=1, barrier=(3.5888, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=6, opticalIsomers=1, molecularWeight=(81.0926, 'amu'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-
    0.303058, 0.0739205, -7.48281e-05, 3.57821e-08, -6.37722e-12, 99003.9, 
    27.1198], Tmin=(100, 'K'), Tmax=(1583.72, 'K')), NASAPolynomial(coeffs=
    [21.4323, 0.00739923, -8.1357e-07, -8.87012e-12, 4.20293e-15, 93577.1, 
    -83.132], Tmin=(1583.72, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(821.729, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(241.12, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(CH2_triplet) + radical(AllylJ2_triplet) + radical(CJCO)'
    ))
species(label='N2', structure=SMILES('N#N'), E0=(-8.64289, '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='GRI-Mech'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    3.53101, -0.000123661, -5.02999e-07, 2.43531e-09, -1.40881e-12, -
    1046.98, 2.96747], Tmin=(200, 'K'), Tmax=(1000, 'K')), NASAPolynomial(
    coeffs=[2.95258, 0.0013969, -4.92632e-07, 7.8601e-11, -4.60755e-15, -
    923.949, 5.87189], Tmin=(1000, 'K'), Tmax=(6000, 'K'))], Tmin=(200, 'K'
    ), Tmax=(6000, 'K'), E0=(-8.64289, 'kJ/mol'), Cp0=(29.1007, 'J/(mol*K)'
    ), CpInf=(37.4151, 'J/(mol*K)'), label='N2', comment=
    'Thermo library: primaryThermoLibrary'))
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'))
species(label='He', structure=SMILES('[He]'), E0=(-6.19738, 'kJ/mol'),
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(4.0026, 'amu'),
    collisionModel=TransportData(shapeIndex=0, epsilon=(84.8076, 'J/mol'),
    sigma=(2.576, 'angstroms'), dipoleMoment=(0, 'De'), polarizability=(0,
    'angstroms^3'), rotrelaxcollnum=0.0, comment='NOx2018'),
    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, 0.928724], Tmin=(200, 'K'), Tmax=(1000, 'K')
    ), NASAPolynomial(coeffs=[2.5, 0, 0, 0, 0, -745.375, 0.928724], 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='He', comment='Thermo library: primaryThermoLibrary'))
species(label='Ar', structure=SMILES('[Ar]'), E0=(-6.19738, 'kJ/mol'),
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(39.348, 'amu'),
    collisionModel=TransportData(shapeIndex=0, epsilon=(1134.93, 'J/mol'),
    sigma=(3.33, '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, 0, 0, 0, 0, -745.375, 4.37967], Tmin=(200, 'K'), Tmax=(1000, 'K')),
    NASAPolynomial(coeffs=[2.5, 0, 0, 0, 0, -745.375, 4.37967], 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='Ar', comment='Thermo library: primaryThermoLibrary'))
transitionState(label='TS1', E0=(512.577, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS2', E0=(731.528, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS3', E0=(709.074, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS4', E0=(752.861, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS5', E0=(585.135, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS6', E0=(676.7, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS7', E0=(625.366, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS8', E0=(793.919, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS9', E0=(857.749, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS10', E0=(830.918, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS11', E0=(824.152, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS12', E0=(971.478, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS13', E0=(971.478, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS14', E0=(515.506, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS15', E0=(809.83, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS16', E0=(962.702, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS17', E0=(1014.42, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS18', E0=(760.025, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS19', E0=(768.913, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS20', E0=(705.958, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS21', E0=(813.039, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS22', E0=(760.987, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS23', E0=(520.861, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS24', E0=(669.753, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS25', E0=(702.639, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS26', E0=(702.814, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS27', E0=(970.192, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS28', E0=(628.914, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS29', E0=(624.926, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS30', E0=(864.589, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS31', E0=(844.591, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
reaction(label='reaction1', reactants=['C=[C][CH]O[C]=C(17878)'], products=
    ['C=C=O(598)', 'C#C[CH2](17441)'], transitionState='TS1', kinetics=
    Arrhenius(A=(5000000000000.0, '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(8)', '[CH]=C=CO[C]=C(19367)'],
    products=['C=[C][CH]O[C]=C(17878)'], 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=['H(8)', 'C#CO[CH][C]=C(19433)'],
    products=['C=[C][CH]O[C]=C(17878)'], transitionState='TS3', 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='reaction4', reactants=['[C]=C(584)', 'C=C=C[O](12570)'],
    products=['C=[C][CH]O[C]=C(17878)'], transitionState='TS4', kinetics=
    Arrhenius(A=(186749000.0, 'm^3/(mol*s)'), n=-0.730906, Ea=(37.2121,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using average of templates [R_R;Y_1centerbirad] + [Od_R;YJ] for rate rule [Od_R;Y_1centerbirad]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction5', reactants=['C=C=O(598)', '[CH][C]=C(18825)'],
    products=['C=[C][CH]O[C]=C(17878)'], transitionState='TS5', 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;Y_1centerbirad]
Euclidian distance = 1.41421356237
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction6', reactants=['[CH]=C[CH]O[C]=C(19369)'], products
    =['C=[C][CH]O[C]=C(17878)'], transitionState='TS6', kinetics=Arrhenius(
    A=(33587000.0, 's^-1'), n=1.74167, Ea=(154.868, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using an average for rate rule [R2H_D;Cd_rad_out_singleH;XH_out]
Euclidian distance = 0
family: intra_H_migration"""
    ))
reaction(label='reaction7', reactants=['[CH]=CO[CH][C]=C(13824)'], products
    =['C=[C][CH]O[C]=C(17878)'], transitionState='TS7', kinetics=Arrhenius(
    A=(1080000.0, '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='reaction8', reactants=['[CH]=[C]CO[C]=C(17879)'], products=
    ['C=[C][CH]O[C]=C(17878)'], transitionState='TS8', kinetics=Arrhenius(A
    =(18460000000.0, 's^-1'), n=0.74, Ea=(145.185, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [R3Hall;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R3HJ;Cd_rad_out_singleH;Cs_H_out_H/NonDeO]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""
    ))
reaction(label='reaction9', reactants=['[CH]=[C]OC[C]=C(17880)'], products=
    ['C=[C][CH]O[C]=C(17878)'], transitionState='TS9', kinetics=Arrhenius(A
    =(1736330.0, 's^-1'), n=1.92199, Ea=(209.015, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [R4Hall;Cd_rad_out_singleH;XH_out] for rate rule [R4HJ_1;Cd_rad_out_singleH;XH_out]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""
    ))
reaction(label='reaction10', reactants=['[CH]=[C]O[CH]C=C(13825)'],
    products=['C=[C][CH]O[C]=C(17878)'], transitionState='TS10', kinetics=
    Arrhenius(A=(12492900.0, 's^-1'), n=1.719, Ea=(309.087, 'kJ/mol'), T0=(
    1, 'K'), comment=
    """Estimated using template [RnH;Cd_rad_out_singleH;Cd_H_out_doubleC] for rate rule [R5Hall;Cd_rad_out_singleH;Cd_H_out_doubleC]
Euclidian distance = 1.0
family: intra_H_migration"""
    ))
reaction(label='reaction11', reactants=['[CH]=C=CO[CH][CH2](19371)'],
    products=['C=[C][CH]O[C]=C(17878)'], transitionState='TS11', kinetics=
    Arrhenius(A=(12492900.0, 's^-1'), n=1.719, Ea=(309.087, 'kJ/mol'), T0=(
    1, 'K'), comment=
    """Estimated using template [RnH;Cd_rad_out_singleH;Cd_H_out_doubleC] for rate rule [R5Hall;Cd_rad_out_singleH;Cd_H_out_doubleC]
Euclidian distance = 1.0
family: intra_H_migration"""
    ))
reaction(label='reaction12', reactants=['H(8)', '[CH]=[C][CH]O[C]=C(19373)'
    ], products=['C=[C][CH]O[C]=C(17878)'], transitionState='TS12',
    kinetics=Arrhenius(A=(4340780.0, 'm^3/(mol*s)'), n=0.278577, Ea=(0,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""
    ))
reaction(label='reaction13', reactants=['H(8)', '[CH]=[C]O[CH][C]=C(19434)'
    ], products=['C=[C][CH]O[C]=C(17878)'], transitionState='TS13',
    kinetics=Arrhenius(A=(4340780.0, 'm^3/(mol*s)'), n=0.278577, Ea=(0,
    'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""
    ))
reaction(label='reaction14', reactants=['C=[C][CH]O[C]=C(17878)'], products
    =['C=[C]C1OC1=C(19435)'], transitionState='TS14', kinetics=Arrhenius(A=
    (2.18e+16, 's^-1'), n=0, Ea=(2.9288, 'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [R3_SS;Y_rad_out;Ypri_rad_out]
Euclidian distance = 0
family: Birad_recombination"""
    ))
reaction(label='reaction15', reactants=['[CH2][C]=O(601)',
    '[CH][C]=C(18825)'], products=['C=[C][CH]O[C]=C(17878)'],
    transitionState='TS15', kinetics=Arrhenius(A=(1148540.0, 'm^3/(mol*s)'),
    n=0.575199, Ea=(34.3157, 'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [Y_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""
    ))
reaction(label='reaction16', reactants=['[C]=C(584)',
    '[CH2][C]=C[O](18757)'], products=['C=[C][CH]O[C]=C(17878)'],
    transitionState='TS16', kinetics=Arrhenius(A=(1148540.0, 'm^3/(mol*s)'),
    n=0.575199, Ea=(34.3157, 'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [Y_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""
    ))
reaction(label='reaction17', reactants=['H(8)', '[CH2][C]=[C]O[C]=C(19436)'
    ], products=['C=[C][CH]O[C]=C(17878)'], transitionState='TS17',
    kinetics=Arrhenius(A=(10000000.0, 'm^3/(mol*s)'), n=0, Ea=(0, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""
    ))
reaction(label='reaction18', reactants=['H(8)', '[CH2]C#CO[C]=C(19437)'],
    products=['C=[C][CH]O[C]=C(17878)'], transitionState='TS18', kinetics=
    Arrhenius(A=(4278.27, 'm^3/(mol*s)'), n=1.383, Ea=(15.1097, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using template [Ct_Ct;HJ] for rate rule [Ct-O_Ct;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction19', reactants=['[CH2]C=[C]O[C]=C(19438)'],
    products=['C=[C][CH]O[C]=C(17878)'], transitionState='TS19', kinetics=
    Arrhenius(A=(14344100000.0, 's^-1'), n=1.037, Ea=(204.137, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [R2H_D;Cd_rad_out_singleNd;XH_out]
Euclidian distance = 0
family: intra_H_migration"""
    ))
reaction(label='reaction20', reactants=['[CH2]C#CO[CH][CH2](19439)'],
    products=['C=[C][CH]O[C]=C(17878)'], transitionState='TS20', kinetics=
    Arrhenius(A=(33683300.0, 's^-1'), n=1.41, Ea=(175.867, 'kJ/mol'), T0=(1,
    'K'), comment=
    """Estimated using template [R3H_SS;Y_rad_out;Cd_H_out_doubleC] for rate rule [R3H_SS_O;Cd_rad_out;Cd_H_out_doubleC]
Euclidian distance = 1.41421356237
family: intra_H_migration"""
    ))
reaction(label='reaction21', reactants=['C=[C]O[C]=[C]C(19440)'], products=
    ['C=[C][CH]O[C]=C(17878)'], transitionState='TS21', kinetics=Arrhenius(
    A=(7740000000.0, 's^-1'), n=1.08, Ea=(161.921, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [R3Hall;Cd_rad_out_singleNd;Cs_H_out_2H] for rate rule [R3HJ;Cd_rad_out_singleNd;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""
    ))
reaction(label='reaction22', reactants=['C#CO[CH][C]C(19441)'], products=[
    'C=[C][CH]O[C]=C(17878)'], transitionState='TS22', kinetics=Arrhenius(A
    =(22.7193, 's^-1'), n=3.21897, Ea=(132.277, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R6Hall;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='reaction23', reactants=['C=[C][CH]O[C]=C(17878)'], products
    =['C=C1[CH]OC1=C(19442)'], transitionState='TS23', kinetics=Arrhenius(A
    =(1620000000000.0, '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;Ypri_rad_out]
Euclidian distance = 1.0
family: Birad_recombination"""
    ))
reaction(label='reaction24', reactants=['C=[C][CH]O[C]=C(17878)'], products
    =['C=[C]C1C[C]O1(19443)'], transitionState='TS24', kinetics=Arrhenius(A
    =(47130000000.0, 's^-1'), n=0.481, Ea=(157.176, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using an average for rate rule [R5;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 155.3 to 157.2 kJ/mol to match endothermicity of reaction."""
    ))
reaction(label='reaction25', reactants=['[CH2]C#CO[C]C(19444)'], products=[
    'C=[C][CH]O[C]=C(17878)'], transitionState='TS25', kinetics=Arrhenius(A
    =(333000000.0, 's^-1'), n=1.1915, Ea=(103.605, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using an average for rate rule [R4Hall;Cd_rad_out_double;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""
    ))
reaction(label='reaction26', reactants=['[CH]=C=CO[C]C(19445)'], products=[
    'C=[C][CH]O[C]=C(17878)'], transitionState='TS26', kinetics=Arrhenius(A
    =(22.7193, 's^-1'), n=3.21897, Ea=(132.277, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R6Hall;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='reaction27', reactants=['[CH2][C][O](2305)',
    'C#C[CH2](17441)'], products=['C=[C][CH]O[C]=C(17878)'],
    transitionState='TS27', kinetics=Arrhenius(A=(40577.9, 'm^3/(mol*s)'),
    n=0.702818, Ea=(0, 'kJ/mol'), T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [Cd_allenic;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -11.4 to 0 kJ/mol."""
    ))
reaction(label='reaction28', reactants=['C=[C][CH]O[C]=C(17878)'], products
    =['[CH2]C1=CO[C]C1(19446)'], transitionState='TS28', kinetics=Arrhenius
    (A=(44946000000.0, 's^-1'), n=0.314866, Ea=(116.337, 'kJ/mol'), T0=(1,
    'K'), comment=
    """Estimated using an average for rate rule [R5_linear;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""
    ))
reaction(label='reaction29', reactants=['C=[C][CH]O[C]=C(17878)'], products
    =['[C]1CC[C]=CO1(19447)'], transitionState='TS29', kinetics=Arrhenius(A
    =(42605300000.0, 's^-1'), n=0.2505, Ea=(112.349, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using an average for rate rule [R6_linear;doublebond_intra_CdCdd;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""
    ))
reaction(label='reaction30', reactants=['[CH2][C]O[C]=C[CH2](19448)'],
    products=['C=[C][CH]O[C]=C(17878)'], transitionState='TS30', kinetics=
    Arrhenius(A=(22440900000.0, 's^-1'), n=0.34095, Ea=(22.3009, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""
    ))
reaction(label='reaction31', reactants=['[CH]C=CO[C][CH2](19449)'],
    products=['C=[C][CH]O[C]=C(17878)'], transitionState='TS31', kinetics=
    Arrhenius(A=(194900000000.0, 's^-1'), n=0.486, Ea=(22.8614, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
family: Intra_Disproportionation"""
    ))
network(label='4051', isomers=['C=[C][CH]O[C]=C(17878)'], reactants=[(
    'C=C=O(598)', 'C#C[CH2](17441)')], bathGas={'N2': 0.25, 'Ne': 0.25,
    'He': 0.25, 'Ar': 0.25})
pressureDependence(label='4051', Tmin=(1200, 'K'), Tmax=(1500, 'K'), Tcount
    =10, Tlist=([1201.48, 1213.22, 1236.21, 1269.31, 1310.55, 1356.92, 
    1404.16, 1447.02, 1479.84, 1497.7], 'K'), Pmin=(1, 'atm'), Pmax=(10,
    'atm'), Pcount=10, Plist=([1.02771, 1.14872, 1.41959, 1.89986, 2.67608,
    3.83649, 5.40396, 7.23219, 8.93758, 9.98989], 'bar'), maximumGrainSize=
    (0.5, 'kcal/mol'), minimumGrainCount=250, method=
    'modified strong collision', interpolationModel=('Chebyshev', 6, 4),
    activeKRotor=True, activeJRotor=True, rmgmode=True)

species(
    label = 'C=[C][CH]O[C]=C(17878)',
    structure = SMILES('C=[C][CH]O[C]=C'),
    E0 = (512.577,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1670,1700,300,440,3025,407.5,1350,352.5,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180,867.328,867.35],'cm^-1')),
        HinderedRotor(inertia=(0.0331847,'amu*angstrom^2'), symmetry=1, barrier=(17.7201,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.770885,'amu*angstrom^2'), symmetry=1, barrier=(17.7242,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.24111,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.625,0.0481342,-4.09467e-05,1.80835e-08,-3.22209e-12,61737.6,24.8507], Tmin=(100,'K'), Tmax=(1337.59,'K')), NASAPolynomial(coeffs=[11.6506,0.0181539,-7.32713e-06,1.32775e-09,-9.04673e-14,59055.5,-26.4337], Tmin=(1337.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(512.577,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CJO) + radical(Cds_S) + radical(C=CCJ(O)C)"""),
)

species(
    label = 'C=C=O(598)',
    structure = SMILES('C=C=O'),
    E0 = (-59.3981,'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=[3.52746,0.00708371,9.17709e-06,-1.64254e-08,6.71115e-12,-7123.94,5.7438], Tmin=(100,'K'), Tmax=(956.683,'K')), NASAPolynomial(coeffs=[5.76495,0.00596559,-1.98486e-06,3.52744e-10,-2.51619e-14,-7929,-6.92178], Tmin=(956.683,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-59.3981,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-(Cdd-O2d)HH)"""),
)

species(
    label = 'C#C[CH2](17441)',
    structure = SMILES('C#C[CH2]'),
    E0 = (328.481,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2175,525,1131.03,1132.16,1135.9],'cm^-1')),
        HinderedRotor(inertia=(0.154206,'amu*angstrom^2'), symmetry=1, barrier=(3.5455,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (39.0559,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2095.25,'J/mol'), sigma=(4.76,'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=[3.32026,0.0108736,8.62061e-06,-1.82973e-08,7.68649e-12,39535.3,8.27851], Tmin=(100,'K'), Tmax=(960.555,'K')), NASAPolynomial(coeffs=[6.38511,0.00814486,-2.78734e-06,4.95348e-10,-3.50148e-14,38483.6,-8.79383], Tmin=(960.555,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.481,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Propargyl)"""),
)

species(
    label = 'H(8)',
    structure = SMILES('[H]'),
    E0 = (211.805,'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-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25474.2,-0.444973], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = '[CH]=C=CO[C]=C(19367)',
    structure = SMILES('[CH]=C=CO[C]=C'),
    E0 = (504.613,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2950,3100,1380,975,1025,1650,540,610,2055,3010,987.5,1337.5,450,1655,1685,370,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.21977,'amu*angstrom^2'), symmetry=1, barrier=(28.0448,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.21614,'amu*angstrom^2'), symmetry=1, barrier=(27.9614,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.0847,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.34459,0.0510081,-5.26791e-05,2.77943e-08,-5.63687e-12,60792.9,25.1839], Tmin=(100,'K'), Tmax=(1318.63,'K')), NASAPolynomial(coeffs=[13.3316,0.0108536,-2.68749e-06,3.38623e-10,-1.80043e-14,57961.3,-34.7116], Tmin=(1318.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(504.613,'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(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=CJO) + radical(C=C=CJ)"""),
)

species(
    label = 'C#CO[CH][C]=C(19433)',
    structure = SMILES('C#CO[CH][C]=C'),
    E0 = (482.159,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3025,407.5,1350,352.5,750,770,3400,2100,2175,525,2950,3100,1380,975,1025,1650,279.578,279.624,279.675],'cm^-1')),
        HinderedRotor(inertia=(0.594566,'amu*angstrom^2'), symmetry=1, barrier=(32.9757,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.594628,'amu*angstrom^2'), symmetry=1, barrier=(32.9749,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.594237,'amu*angstrom^2'), symmetry=1, barrier=(32.9753,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.0847,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.36759,0.0525792,-5.21763e-05,2.56965e-08,-4.95256e-12,58089.6,20.1027], Tmin=(100,'K'), Tmax=(1266.22,'K')), NASAPolynomial(coeffs=[13.9321,0.0128878,-5.15679e-06,9.40687e-10,-6.48368e-14,54907.7,-43.4797], Tmin=(1266.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(482.159,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtOs) + group(Ct-CtH) + radical(C=CCJ(O)C) + radical(Cds_S)"""),
)

species(
    label = '[C]=C(584)',
    structure = SMILES('[C]=C'),
    E0 = (600.251,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.94093,-0.00117598,1.80376e-05,-2.01208e-08,6.96659e-12,72197.9,5.25681], Tmin=(100,'K'), Tmax=(976.125,'K')), NASAPolynomial(coeffs=[3.93016,0.00536132,-1.98619e-06,3.69549e-10,-2.66221e-14,71890.7,3.724], Tmin=(976.125,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(600.251,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CdCdJ2_triplet)"""),
)

species(
    label = 'C=C=C[O](12570)',
    structure = SMILES('C=C=C[O]'),
    E0 = (115.398,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,540,610,2055,180],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (55.0553,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.73497,0.0165704,2.41315e-05,-5.11524e-08,2.31238e-11,13935.2,12.0298], Tmin=(100,'K'), Tmax=(921.695,'K')), NASAPolynomial(coeffs=[12.9299,0.00148105,1.24089e-06,-2.76514e-10,1.55495e-14,10817.5,-43.0414], Tmin=(921.695,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(115.398,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(157.975,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=COJ)"""),
)

species(
    label = '[CH][C]=C(18825)',
    structure = SMILES('[CH][C]=C'),
    E0 = (614.65,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1685,370,228.264,228.889,229.07],'cm^-1')),
        HinderedRotor(inertia=(1.35219,'amu*angstrom^2'), symmetry=1, barrier=(50.6528,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (39.0559,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.27541,0.0127954,9.49515e-06,-1.56026e-08,5.42938e-12,73954,11.3502], Tmin=(100,'K'), Tmax=(1063.31,'K')), NASAPolynomial(coeffs=[4.18965,0.0168435,-6.77763e-06,1.22218e-09,-8.33556e-14,73336.3,4.89309], Tmin=(1063.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(614.65,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]=C[CH]O[C]=C(19369)',
    structure = SMILES('[CH]=C[CH]O[C]=C'),
    E0 = (521.831,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,180,180,751.666],'cm^-1')),
        HinderedRotor(inertia=(0.0441697,'amu*angstrom^2'), symmetry=1, barrier=(17.7016,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0441547,'amu*angstrom^2'), symmetry=1, barrier=(17.7009,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.68015,'amu*angstrom^2'), symmetry=1, barrier=(38.63,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.53123,0.0477042,-3.52207e-05,9.5842e-09,2.44451e-13,62856.4,25.1157], Tmin=(100,'K'), Tmax=(1055.07,'K')), NASAPolynomial(coeffs=[12.6255,0.0165415,-6.41034e-06,1.16984e-09,-8.15192e-14,59908.8,-31.877], Tmin=(1055.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(521.831,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CJO) + radical(C=CCJ(O)C) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CO[CH][C]=C(13824)',
    structure = SMILES('[CH]=CO[CH][C]=C'),
    E0 = (519.929,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,332.581,332.598,332.606],'cm^-1')),
        HinderedRotor(inertia=(0.328113,'amu*angstrom^2'), symmetry=1, barrier=(25.7558,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.328174,'amu*angstrom^2'), symmetry=1, barrier=(25.7552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.328054,'amu*angstrom^2'), symmetry=1, barrier=(25.7554,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.32699,0.0501221,-3.18223e-05,-1.30097e-09,5.91691e-12,62637.1,23.1922], Tmin=(100,'K'), Tmax=(968.32,'K')), NASAPolynomial(coeffs=[15.2158,0.0125132,-4.17937e-06,7.45962e-10,-5.35942e-14,59020.7,-48.1509], Tmin=(968.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(519.929,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CCJ(O)C) + radical(Cds_P) + radical(Cds_S)"""),
)

species(
    label = '[CH]=[C]CO[C]=C(17879)',
    structure = SMILES('[CH]=[C]CO[C]=C'),
    E0 = (648.734,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1670,1700,300,440,2750,2850,1437.5,1250,1305,750,350,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,352.913,352.917,352.93],'cm^-1')),
        HinderedRotor(inertia=(0.175676,'amu*angstrom^2'), symmetry=1, barrier=(15.5279,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.175683,'amu*angstrom^2'), symmetry=1, barrier=(15.5279,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.17568,'amu*angstrom^2'), symmetry=1, barrier=(15.528,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3208.06,'J/mol'), sigma=(5.53191,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=501.09 K, Pc=43 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.28575,0.0546868,-5.51644e-05,2.8389e-08,-5.73388e-12,78126.7,25.5344], Tmin=(100,'K'), Tmax=(1210.97,'K')), NASAPolynomial(coeffs=[13.4853,0.01439,-5.2497e-06,9.09901e-10,-6.09176e-14,75172,-35.6567], Tmin=(1210.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(648.734,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(C=CJO) + radical(Cds_P)"""),
)

species(
    label = '[CH]=[C]OC[C]=C(17880)',
    structure = SMILES('[CH]=[C]OC[C]=C'),
    E0 = (648.734,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1670,1700,300,440,2750,2850,1437.5,1250,1305,750,350,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,352.923,352.923,352.923],'cm^-1')),
        HinderedRotor(inertia=(0.175682,'amu*angstrom^2'), symmetry=1, barrier=(15.5279,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.175682,'amu*angstrom^2'), symmetry=1, barrier=(15.5279,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.175682,'amu*angstrom^2'), symmetry=1, barrier=(15.5279,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.28575,0.0546868,-5.51644e-05,2.8389e-08,-5.73388e-12,78126.7,25.5344], Tmin=(100,'K'), Tmax=(1210.97,'K')), NASAPolynomial(coeffs=[13.4853,0.01439,-5.2497e-06,9.09901e-10,-6.09175e-14,75172,-35.6567], Tmin=(1210.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(648.734,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_S) + radical(C=CJO)"""),
)

species(
    label = '[CH]=[C]O[CH]C=C(13825)',
    structure = SMILES('[CH]=[C]O[CH]C=C'),
    E0 = (521.831,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,180,751.6,751.621],'cm^-1')),
        HinderedRotor(inertia=(0.769892,'amu*angstrom^2'), symmetry=1, barrier=(17.7013,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0441615,'amu*angstrom^2'), symmetry=1, barrier=(17.7011,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.68015,'amu*angstrom^2'), symmetry=1, barrier=(38.63,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.53123,0.0477042,-3.52207e-05,9.58418e-09,2.44455e-13,62856.4,25.1157], Tmin=(100,'K'), Tmax=(1055.07,'K')), NASAPolynomial(coeffs=[12.6255,0.0165415,-6.41034e-06,1.16984e-09,-8.15192e-14,59908.8,-31.877], Tmin=(1055.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(521.831,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=CJO) + radical(C=CCJ(O)C)"""),
)

species(
    label = '[CH]=C=CO[CH][CH2](19371)',
    structure = SMILES('[CH]=C=CO[CH][CH2]'),
    E0 = (515.065,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3025,407.5,1350,352.5,540,610,2055,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.14539,'amu*angstrom^2'), symmetry=1, barrier=(26.3347,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.1452,'amu*angstrom^2'), symmetry=1, barrier=(26.3303,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.14566,'amu*angstrom^2'), symmetry=1, barrier=(26.3409,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.31606,0.0773785,-9.29954e-05,5.09717e-08,-1.01721e-11,62118.5,26.4561], Tmin=(100,'K'), Tmax=(1446.16,'K')), NASAPolynomial(coeffs=[22.1395,-0.00016562,3.44342e-06,-8.65226e-10,6.47665e-14,57237.5,-84.5834], Tmin=(1446.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(515.065,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CCsJOC(O)) + radical(C=C=CJ) + radical(CJCO)"""),
)

species(
    label = '[CH]=[C][CH]O[C]=C(19373)',
    structure = SMILES('[CH]=[C][CH]O[C]=C'),
    E0 = (759.673,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1670,1700,300,440,3025,407.5,1350,352.5,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,362.478,362.494,363.169],'cm^-1')),
        HinderedRotor(inertia=(0.236194,'amu*angstrom^2'), symmetry=1, barrier=(21.9728,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0012826,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.423261,'amu*angstrom^2'), symmetry=1, barrier=(39.4766,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (80.0847,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.69949,0.0499227,-5.16583e-05,2.8014e-08,-6.09937e-12,91451,24.9866], Tmin=(100,'K'), Tmax=(1109.65,'K')), NASAPolynomial(coeffs=[10.8033,0.0171055,-7.29632e-06,1.3616e-09,-9.46269e-14,89430.6,-19.8813], Tmin=(1109.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(759.673,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_S) + radical(C=CCJ(O)C) + radical(C=CJO)"""),
)

species(
    label = '[CH]=[C]O[CH][C]=C(19434)',
    structure = SMILES('[CH]=[C]O[CH][C]=C'),
    E0 = (759.673,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1670,1700,300,440,3025,407.5,1350,352.5,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,362.518,362.522,362.611],'cm^-1')),
        HinderedRotor(inertia=(0.235559,'amu*angstrom^2'), symmetry=1, barrier=(21.9727,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0012824,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.423333,'amu*angstrom^2'), symmetry=1, barrier=(39.4772,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (80.0847,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.69949,0.0499227,-5.16583e-05,2.80141e-08,-6.09937e-12,91451,24.9866], Tmin=(100,'K'), Tmax=(1109.64,'K')), NASAPolynomial(coeffs=[10.8033,0.0171055,-7.29633e-06,1.36161e-09,-9.4627e-14,89430.6,-19.8813], Tmin=(1109.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(759.673,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(C=CCJ(O)C) + radical(C=CJO) + radical(Cds_P)"""),
)

species(
    label = 'C=[C]C1OC1=C(19435)',
    structure = SMILES('C=[C]C1OC1=C'),
    E0 = (320.055,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.74713,0.0326181,2.51552e-05,-6.66171e-08,3.06709e-11,38590.4,17.6264], Tmin=(100,'K'), Tmax=(939.325,'K')), NASAPolynomial(coeffs=[18.1591,0.00563047,-2.55825e-07,3.95049e-11,-1.02129e-14,33614.6,-70.5987], Tmin=(939.325,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(320.055,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methyleneoxirane) + radical(Cds_S)"""),
)

species(
    label = '[CH2][C]=O(601)',
    structure = SMILES('[CH2][C]=O'),
    E0 = (160.864,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,672.051,672.102],'cm^-1')),
        HinderedRotor(inertia=(0.000373196,'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=[3.57974,0.00389613,2.17609e-05,-3.06386e-08,1.18311e-11,19367.5,10.1348], Tmin=(100,'K'), Tmax=(961.532,'K')), NASAPolynomial(coeffs=[6.4326,0.00553733,-1.87382e-06,3.59985e-10,-2.76653e-14,18194.3,-6.76404], Tmin=(961.532,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.864,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH) + radical(CJC=O) + radical(CsCJ=O)"""),
)

species(
    label = '[CH2][C]=C[O](18757)',
    structure = SMILES('[CH2][C]=C[O]'),
    E0 = (328.135,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,180],'cm^-1')),
        HinderedRotor(inertia=(1.58249,'amu*angstrom^2'), symmetry=1, barrier=(36.3845,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (55.0553,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.66329,0.0190212,1.69875e-05,-4.37428e-08,2.05267e-11,39523.3,13.9877], Tmin=(100,'K'), Tmax=(919.391,'K')), NASAPolynomial(coeffs=[12.8314,0.0017832,1.05974e-06,-2.5062e-10,1.45216e-14,36512.4,-40.4192], Tmin=(919.391,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.135,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Allyl_P) + radical(C=COJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2][C]=[C]O[C]=C(19436)',
    structure = SMILES('[CH2][C]=[C]O[C]=C'),
    E0 = (802.618,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3000,3100,440,815,1455,1000,1670,1685,1700,300,370,440,355.997,356.485,356.803],'cm^-1')),
        HinderedRotor(inertia=(0.065137,'amu*angstrom^2'), symmetry=1, barrier=(5.8778,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00133125,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.00686,'amu*angstrom^2'), symmetry=1, barrier=(90.5806,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (80.0847,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.89738,0.0490775,-6.03727e-05,4.37921e-08,-1.31832e-11,96605.7,27.4104], Tmin=(100,'K'), Tmax=(803.32,'K')), NASAPolynomial(coeffs=[7.33244,0.022012,-9.82989e-06,1.84319e-09,-1.27149e-13,95732.6,2.38013], Tmin=(803.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(802.618,'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(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Allyl_P) + radical(Cds_S) + radical(C=CJO) + radical(C=CJO)"""),
)

species(
    label = '[CH2]C#CO[C]=C(19437)',
    structure = SMILES('[CH2]C#CO[C]=C'),
    E0 = (533.11,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3000,3100,440,815,1455,1000,2100,2250,500,550,1685,370,180,1021.44,1022.87],'cm^-1')),
        HinderedRotor(inertia=(0.890412,'amu*angstrom^2'), symmetry=1, barrier=(20.4723,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.237847,'amu*angstrom^2'), symmetry=1, barrier=(20.498,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(5.20297,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.0847,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.02692,0.04274,-3.69722e-05,1.6901e-08,-3.18246e-12,64189.9,23.1845], Tmin=(100,'K'), Tmax=(1248.22,'K')), NASAPolynomial(coeffs=[9.49071,0.0188221,-8.23006e-06,1.55016e-09,-1.07943e-13,62326.6,-14.4789], Tmin=(1248.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(533.11,'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(Cs-CtHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtOs) + radical(C=CJO) + radical(Propargyl)"""),
)

species(
    label = '[CH2]C=[C]O[C]=C(19438)',
    structure = SMILES('[CH2]C=[C]O[C]=C'),
    E0 = (564.776,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1670,1700,300,440,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,252.097,252.163,796.591],'cm^-1')),
        HinderedRotor(inertia=(0.00352015,'amu*angstrom^2'), symmetry=1, barrier=(17.0632,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.445847,'amu*angstrom^2'), symmetry=1, barrier=(20.0895,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.83082,'amu*angstrom^2'), symmetry=1, barrier=(82.587,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.90238,0.0448807,-3.72332e-05,1.67834e-08,-3.14335e-12,68003.3,26.9127], Tmin=(100,'K'), Tmax=(1251.2,'K')), NASAPolynomial(coeffs=[9.33711,0.0211122,-8.73819e-06,1.60057e-09,-1.09675e-13,66142.9,-10.6216], Tmin=(1251.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(564.776,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO) + radical(Allyl_P) + radical(C=CJO)"""),
)

species(
    label = '[CH2]C#CO[CH][CH2](19439)',
    structure = SMILES('[CH2]C#CO[CH][CH2]'),
    E0 = (530.091,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2100,2250,500,550,340.274,340.274,340.274],'cm^-1')),
        HinderedRotor(inertia=(0.291949,'amu*angstrom^2'), symmetry=1, barrier=(23.9878,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.291949,'amu*angstrom^2'), symmetry=1, barrier=(23.9878,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.291949,'amu*angstrom^2'), symmetry=1, barrier=(23.9878,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.291949,'amu*angstrom^2'), symmetry=1, barrier=(23.9878,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.236274,0.0689466,-7.69072e-05,4.01194e-08,-7.80224e-12,63902.5,24.9018], Tmin=(100,'K'), Tmax=(1418.34,'K')), NASAPolynomial(coeffs=[20.229,0.00436216,6.90157e-08,-1.38695e-10,1.23278e-14,59056.1,-75.6305], Tmin=(1418.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(530.091,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(241.12,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtOs) + radical(CJCO) + radical(Propargyl) + radical(CCsJOCs)"""),
)

species(
    label = 'C=[C]O[C]=[C]C(19440)',
    structure = SMILES('C=[C]O[C]=[C]C'),
    E0 = (651.118,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1670,1685,1700,300,370,440,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,289.979,290.176,290.235],'cm^-1')),
        HinderedRotor(inertia=(0.0952777,'amu*angstrom^2'), symmetry=1, barrier=(5.69449,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0953292,'amu*angstrom^2'), symmetry=1, barrier=(5.69283,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0953344,'amu*angstrom^2'), symmetry=1, barrier=(5.68826,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.83203,0.0524465,-7.25279e-05,6.27498e-08,-2.20645e-11,78384.9,27.3583], Tmin=(100,'K'), Tmax=(828.51,'K')), NASAPolynomial(coeffs=[5.20988,0.0277593,-1.26619e-05,2.37141e-09,-1.62169e-13,78112.8,13.4332], Tmin=(828.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(651.118,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO) + radical(C=CJO) + radical(Cds_S)"""),
)

species(
    label = 'C#CO[CH][C]C(19441)',
    structure = SMILES('C#CO[CH][C]C'),
    E0 = (628.71,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,750,770,3400,2100,2175,525,3025,407.5,1350,352.5,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.18782,'amu*angstrom^2'), symmetry=1, barrier=(27.3104,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.19007,'amu*angstrom^2'), symmetry=1, barrier=(27.362,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.1867,'amu*angstrom^2'), symmetry=1, barrier=(27.2846,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.18911,'amu*angstrom^2'), symmetry=1, barrier=(27.3399,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0533142,0.0739989,-8.64347e-05,4.69016e-08,-9.48074e-12,75769.5,21.901], Tmin=(100,'K'), Tmax=(1355.46,'K')), NASAPolynomial(coeffs=[21.2043,0.00353072,4.57412e-07,-2.17327e-10,1.80576e-14,70775.2,-83.8448], Tmin=(1355.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(628.71,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(241.12,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Ct-CtOs) + group(Ct-CtH) + radical(CCsJOCs) + radical(CCJ2_triplet)"""),
)

species(
    label = 'C=C1[CH]OC1=C(19442)',
    structure = SMILES('C=C1[CH]OC1=C'),
    E0 = (153.914,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.12234,0.0276527,2.80557e-05,-5.78742e-08,2.43877e-11,18591.5,14.9786], Tmin=(100,'K'), Tmax=(968.231,'K')), NASAPolynomial(coeffs=[13.1539,0.0156798,-5.45135e-06,1.03914e-09,-7.85309e-14,14880.3,-46.0196], Tmin=(968.231,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(153.914,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(257.749,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(12methylenecyclobutane) + radical(C=CCJ(O)C)"""),
)

species(
    label = 'C=[C]C1C[C]O1(19443)',
    structure = SMILES('C=[C]C1C[C]O1'),
    E0 = (669.753,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.01425,0.0313886,2.13358e-05,-6.05475e-08,2.96994e-11,80635.9,19.3366], Tmin=(100,'K'), Tmax=(880.398,'K')), NASAPolynomial(coeffs=[14.3879,0.00947444,2.26399e-07,-3.05289e-10,2.54471e-14,77127.7,-46.333], Tmin=(880.398,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(669.753,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Oxetane) + radical(CH2_triplet) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C#CO[C]C(19444)',
    structure = SMILES('[CH2]C#CO[C]C'),
    E0 = (599.034,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2100,2250,500,550,248.982,249.337,251.196,252.558],'cm^-1')),
        HinderedRotor(inertia=(0.519857,'amu*angstrom^2'), symmetry=1, barrier=(23.6655,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.521851,'amu*angstrom^2'), symmetry=1, barrier=(23.6711,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.534361,'amu*angstrom^2'), symmetry=1, barrier=(23.6716,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.535961,'amu*angstrom^2'), symmetry=1, barrier=(23.6904,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.96362,0.0569918,-4.34002e-05,5.09586e-09,4.77303e-12,72165.3,20.2481], Tmin=(100,'K'), Tmax=(971.837,'K')), NASAPolynomial(coeffs=[18.0406,0.0086939,-2.79423e-06,5.23313e-10,-4.00395e-14,67807.6,-66.9933], Tmin=(971.837,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(599.034,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(241.12,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtOs) + radical(CH2_triplet) + radical(Propargyl)"""),
)

species(
    label = '[CH]=C=CO[C]C(19445)',
    structure = SMILES('[CH]=C=CO[C]C'),
    E0 = (570.537,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,540,610,2055,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.18321,'amu*angstrom^2'), symmetry=1, barrier=(27.2044,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.18271,'amu*angstrom^2'), symmetry=1, barrier=(27.1927,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.18308,'amu*angstrom^2'), symmetry=1, barrier=(27.2013,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 4,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.210584,0.0708898,-7.8044e-05,3.95335e-08,-7.29636e-12,68790,24.0241], Tmin=(100,'K'), Tmax=(1578.54,'K')), NASAPolynomial(coeffs=[20.9673,0.0017608,2.34077e-06,-6.21823e-10,4.61275e-14,64030.7,-81.7115], Tmin=(1578.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(570.537,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ) + radical(CH2_triplet)"""),
)

species(
    label = '[CH2][C][O](2305)',
    structure = SMILES('[CH2][C][O]'),
    E0 = (641.712,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,180,1736.9],'cm^-1')),
        HinderedRotor(inertia=(0.485156,'amu*angstrom^2'), symmetry=1, barrier=(11.1547,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 5,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.0699,0.0246859,-4.66718e-05,4.62565e-08,-1.71212e-11,77209.5,11.3828], Tmin=(100,'K'), Tmax=(857.616,'K')), NASAPolynomial(coeffs=[3.88751,0.0110738,-5.72565e-06,1.10472e-09,-7.56931e-14,77429.6,9.66472], Tmin=(857.616,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(641.712,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CH2_triplet) + radical(CCOJ) + radical(CJCO)"""),
)

species(
    label = '[CH2]C1=CO[C]C1(19446)',
    structure = SMILES('[CH2]C1=CO[C]C1'),
    E0 = (444.909,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.82006,0.0250964,6.19695e-05,-1.18113e-07,5.35532e-11,53610.2,13.936], Tmin=(100,'K'), Tmax=(898.548,'K')), NASAPolynomial(coeffs=[21.6962,-0.00248161,6.33801e-06,-1.40604e-09,9.48552e-14,47579.6,-93.5095], Tmin=(898.548,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(444.909,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + ring(2,3-Dihydrofuran) + radical(CH2_triplet) + radical(Allyl_P)"""),
)

species(
    label = '[C]1CC[C]=CO1(19447)',
    structure = SMILES('[C]1CC[C]=CO1'),
    E0 = (544.444,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.06289,0.0236651,5.26666e-05,-9.74473e-08,4.304e-11,65568.9,14.3528], Tmin=(100,'K'), Tmax=(910.936,'K')), NASAPolynomial(coeffs=[17.6211,0.00493759,1.84694e-06,-4.94142e-10,3.09152e-14,60676.9,-70.5485], Tmin=(910.936,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(544.444,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(257.749,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(3,4-Dihydro-2H-pyran) + radical(CH2_triplet) + radical(Cds_S)"""),
)

species(
    label = '[CH2][C]O[C]=C[CH2](19448)',
    structure = SMILES('[CH2][C]O[C]=C[CH2]'),
    E0 = (842.288,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,354.113,354.113,354.113,354.113],'cm^-1')),
        HinderedRotor(inertia=(0.227621,'amu*angstrom^2'), symmetry=1, barrier=(20.2546,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.22762,'amu*angstrom^2'), symmetry=1, barrier=(20.2546,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.22762,'amu*angstrom^2'), symmetry=1, barrier=(20.2546,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.22762,'amu*angstrom^2'), symmetry=1, barrier=(20.2546,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 6,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.374678,0.0679473,-7.58267e-05,3.985e-08,-7.87453e-12,101444,26.9731], Tmin=(100,'K'), Tmax=(1359.67,'K')), NASAPolynomial(coeffs=[19.6882,0.00554334,-8.19783e-07,5.14991e-11,-1.30899e-15,96708.8,-70.2387], Tmin=(1359.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(842.288,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(241.12,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Allyl_P) + radical(CJCO) + radical(CH2_triplet) + radical(C=CJO)"""),
)

species(
    label = '[CH]C=CO[C][CH2](19449)',
    structure = SMILES('[CH]C=CO[C][CH2]'),
    E0 = (821.729,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,200,800,960,1120,1280,1440,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 6,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.303058,0.0739205,-7.48281e-05,3.57821e-08,-6.37722e-12,99003.9,27.1198], Tmin=(100,'K'), Tmax=(1583.72,'K')), NASAPolynomial(coeffs=[21.4323,0.00739923,-8.1357e-07,-8.87012e-12,4.20293e-15,93577.1,-83.132], Tmin=(1583.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(821.729,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(241.12,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(CH2_triplet) + radical(AllylJ2_triplet) + radical(CJCO)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.64289,'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="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53101,-0.000123661,-5.02999e-07,2.43531e-09,-1.40881e-12,-1046.98,2.96747], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.95258,0.0013969,-4.92632e-07,7.8601e-11,-4.60755e-15,-923.949,5.87189], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-8.64289,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: primaryThermoLibrary"""),
)

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"""),
)

species(
    label = 'He',
    structure = SMILES('[He]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (4.0026,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(84.8076,'J/mol'), sigma=(2.576,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], 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="""He""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'Ar',
    structure = SMILES('[Ar]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'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=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], 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="""Ar""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (512.577,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (731.528,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (709.074,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (752.861,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (585.135,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (676.7,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (625.366,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (793.919,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (857.749,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (830.918,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (824.152,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (971.478,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (971.478,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (515.506,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (809.83,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (962.702,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (1014.42,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (760.025,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (768.913,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (705.958,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (813.039,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (760.987,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (520.861,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (669.753,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (702.639,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (702.814,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (970.192,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (628.914,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (624.926,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (864.589,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (844.591,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=[C][CH]O[C]=C(17878)'],
    products = ['C=C=O(598)', 'C#C[CH2](17441)'],
    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(8)', '[CH]=C=CO[C]=C(19367)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    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 = ['H(8)', 'C#CO[CH][C]=C(19433)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS3',
    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 = 'reaction4',
    reactants = ['[C]=C(584)', 'C=C=C[O](12570)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.86749e+08,'m^3/(mol*s)'), n=-0.730906, Ea=(37.2121,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;Y_1centerbirad] + [Od_R;YJ] for rate rule [Od_R;Y_1centerbirad]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C=C=O(598)', '[CH][C]=C(18825)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS5',
    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;Y_1centerbirad]
Euclidian distance = 1.41421356237
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH]=C[CH]O[C]=C(19369)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3.3587e+07,'s^-1'), n=1.74167, Ea=(154.868,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_D;Cd_rad_out_singleH;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH]=CO[CH][C]=C(13824)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS7',
    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 = 'reaction8',
    reactants = ['[CH]=[C]CO[C]=C(17879)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3Hall;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R3HJ;Cd_rad_out_singleH;Cs_H_out_H/NonDeO]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH]=[C]OC[C]=C(17880)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.73633e+06,'s^-1'), n=1.92199, Ea=(209.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4Hall;Cd_rad_out_singleH;XH_out] for rate rule [R4HJ_1;Cd_rad_out_singleH;XH_out]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]=[C]O[CH]C=C(13825)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.24929e+07,'s^-1'), n=1.719, Ea=(309.087,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cd_H_out_doubleC] for rate rule [R5Hall;Cd_rad_out_singleH;Cd_H_out_doubleC]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH]=C=CO[CH][CH2](19371)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.24929e+07,'s^-1'), n=1.719, Ea=(309.087,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cd_H_out_doubleC] for rate rule [R5Hall;Cd_rad_out_singleH;Cd_H_out_doubleC]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['H(8)', '[CH]=[C][CH]O[C]=C(19373)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(4.34078e+06,'m^3/(mol*s)'), n=0.278577, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction13',
    reactants = ['H(8)', '[CH]=[C]O[CH][C]=C(19434)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(4.34078e+06,'m^3/(mol*s)'), n=0.278577, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=[C][CH]O[C]=C(17878)'],
    products = ['C=[C]C1OC1=C(19435)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(2.18e+16,'s^-1'), n=0, Ea=(2.9288,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3_SS;Y_rad_out;Ypri_rad_out]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2][C]=O(601)', '[CH][C]=C(18825)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.14854e+06,'m^3/(mol*s)'), n=0.575199, Ea=(34.3157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[C]=C(584)', '[CH2][C]=C[O](18757)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.14854e+06,'m^3/(mol*s)'), n=0.575199, Ea=(34.3157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction17',
    reactants = ['H(8)', '[CH2][C]=[C]O[C]=C(19436)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction18',
    reactants = ['H(8)', '[CH2]C#CO[C]=C(19437)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(4278.27,'m^3/(mol*s)'), n=1.383, Ea=(15.1097,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_Ct;HJ] for rate rule [Ct-O_Ct;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]C=[C]O[C]=C(19438)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.43441e+10,'s^-1'), n=1.037, Ea=(204.137,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_D;Cd_rad_out_singleNd;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]C#CO[CH][CH2](19439)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(3.36833e+07,'s^-1'), n=1.41, Ea=(175.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;Y_rad_out;Cd_H_out_doubleC] for rate rule [R3H_SS_O;Cd_rad_out;Cd_H_out_doubleC]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['C=[C]O[C]=[C]C(19440)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(7.74e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3Hall;Cd_rad_out_singleNd;Cs_H_out_2H] for rate rule [R3HJ;Cd_rad_out_singleNd;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C#CO[CH][C]C(19441)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(22.7193,'s^-1'), n=3.21897, Ea=(132.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R6Hall;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 = 'reaction23',
    reactants = ['C=[C][CH]O[C]=C(17878)'],
    products = ['C=C1[CH]OC1=C(19442)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSD;Y_rad_out;Ypri_rad_out]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C=[C][CH]O[C]=C(17878)'],
    products = ['C=[C]C1C[C]O1(19443)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(4.713e+10,'s^-1'), n=0.481, Ea=(157.176,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 155.3 to 157.2 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]C#CO[C]C(19444)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(3.33e+08,'s^-1'), n=1.1915, Ea=(103.605,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4Hall;Cd_rad_out_double;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH]=C=CO[C]C(19445)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(22.7193,'s^-1'), n=3.21897, Ea=(132.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R6Hall;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 = 'reaction27',
    reactants = ['[CH2][C][O](2305)', 'C#C[CH2](17441)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(40577.9,'m^3/(mol*s)'), n=0.702818, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_allenic;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -11.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction28',
    reactants = ['C=[C][CH]O[C]=C(17878)'],
    products = ['[CH2]C1=CO[C]C1(19446)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(4.4946e+10,'s^-1'), n=0.314866, Ea=(116.337,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_linear;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction29',
    reactants = ['C=[C][CH]O[C]=C(17878)'],
    products = ['[C]1CC[C]=CO1(19447)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(4.26053e+10,'s^-1'), n=0.2505, Ea=(112.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R6_linear;doublebond_intra_CdCdd;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2][C]O[C]=C[CH2](19448)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(2.24409e+10,'s^-1'), n=0.34095, Ea=(22.3009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH]C=CO[C][CH2](19449)'],
    products = ['C=[C][CH]O[C]=C(17878)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

network(
    label = '4051',
    isomers = [
        'C=[C][CH]O[C]=C(17878)',
    ],
    reactants = [
        ('C=C=O(598)', 'C#C[CH2](17441)'),
    ],
    bathGas = {
        'N2': 0.25,
        'Ne': 0.25,
        'He': 0.25,
        'Ar': 0.25,
    },
)

pressureDependence(
    label = '4051',
    Tmin = (1200,'K'),
    Tmax = (1500,'K'),
    Tcount = 10,
    Tlist = ([1201.48,1213.22,1236.21,1269.31,1310.55,1356.92,1404.16,1447.02,1479.84,1497.7],'K'),
    Pmin = (1,'atm'),
    Pmax = (10,'atm'),
    Pcount = 10,
    Plist = ([1.02771,1.14872,1.41959,1.89986,2.67608,3.83649,5.40396,7.23219,8.93758,9.98989],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)

