species(
    label = 'CCC1OCC1=O(1979)',
    structure = SMILES('CCC1OCC1=O'),
    E0 = (-248.346,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2950,3150,900,1000,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4038.67,'J/mol'), sigma=(6.4294,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=630.83 K, Pc=34.48 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.71327,0.0296456,5.98839e-05,-9.84183e-08,3.90794e-11,-29768.4,23.7594], Tmin=(100,'K'), Tmax=(979.245,'K')), NASAPolynomial(coeffs=[15.8429,0.0231788,-8.71395e-06,1.72789e-09,-1.32227e-13,-34992.8,-56.6579], Tmin=(979.245,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-248.346,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Cyclobutane)"""),
)

species(
    label = 'CCC1OCC=1O(2535)',
    structure = SMILES('CCC1OCC=1O'),
    E0 = (-274.176,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2750,3150,900,1100,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.829185,0.0463628,3.51886e-05,-9.43338e-08,4.38659e-11,-32840,22.4005], Tmin=(100,'K'), Tmax=(930.828,'K')), NASAPolynomial(coeffs=[23.609,0.00832528,3.34191e-08,-7.60517e-11,-2.88312e-15,-39673.8,-99.7944], Tmin=(930.828,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-274.176,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene)"""),
)

species(
    label = 'C2H5(32)',
    structure = SMILES('C[CH2]'),
    E0 = (107.874,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1190.59,1642.33,1643.48,3621.68,3622.96],'cm^-1')),
        HinderedRotor(inertia=(0.866827,'amu*angstrom^2'), symmetry=1, barrier=(19.9301,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (29.0611,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2097.75,'J/mol'), sigma=(4.302,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.24186,-0.00356905,4.82667e-05,-5.85401e-08,2.25805e-11,12969,4.44704], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.32196,0.0123931,-4.39681e-06,7.0352e-10,-4.18435e-14,12175.9,0.171104], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(107.874,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""C2H5""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'O=C1[CH]OC1(2517)',
    structure = SMILES('[O]C1=COC1'),
    E0 = (-71.9343,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2950,3150,900,1000,1100,654.193,654.676,655.103,655.866,656.205,656.213,656.42,656.53,656.907,657.059,659.807,1600.51],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (71.0547,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.46224,0.0118629,6.92333e-05,-1.16941e-07,5.12671e-11,-8575.73,13.1248], Tmin=(100,'K'), Tmax=(906.73,'K')), NASAPolynomial(coeffs=[20.2087,-0.00871062,7.79163e-06,-1.56826e-09,1.02201e-13,-14166.5,-83.8369], Tmin=(906.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-71.9343,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(182.918,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclobutene) + radical(C=C(C)OJ)"""),
)

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,25472.7,-0.459785], Tmin=(4383.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'CC[C]1OCC1=O(2518)',
    structure = SMILES('CCC1OCC=1[O]'),
    E0 = (-136.371,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,3150,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.19033,0.0424579,2.7371e-05,-7.67303e-08,3.55472e-11,-16282.7,22.6049], Tmin=(100,'K'), Tmax=(935.731,'K')), NASAPolynomial(coeffs=[19.8912,0.0116495,-2.00327e-06,3.11181e-10,-2.79447e-14,-21933.5,-77.8673], Tmin=(935.731,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-136.371,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CH3(18)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH2]C1OCC1=O(2519)',
    structure = SMILES('[CH2]C1OCC1=O'),
    E0 = (-14.056,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2950,3150,900,1000,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.0813,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.07531,0.026826,3.30733e-05,-6.5517e-08,2.74969e-11,-1607.29,19.9672], Tmin=(100,'K'), Tmax=(970.74,'K')), NASAPolynomial(coeffs=[14.7552,0.0128592,-4.49779e-06,9.09177e-10,-7.22864e-14,-5872.75,-50.1195], Tmin=(970.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-14.056,'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-O2d)CsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Cyclobutane) + radical(CJC(C)OC)"""),
)

species(
    label = 'C[CH]C1OCC1=O(2520)',
    structure = SMILES('C[CH]C1OCC1=O'),
    E0 = (-48.4443,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2950,3150,900,1000,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.90617,0.02446,6.83626e-05,-1.07635e-07,4.27667e-11,-5731.67,25.5631], Tmin=(100,'K'), Tmax=(970.172,'K')), NASAPolynomial(coeffs=[16.3284,0.0190139,-6.73265e-06,1.35675e-09,-1.07184e-13,-11072.2,-56.6804], Tmin=(970.172,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-48.4443,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Cyclobutane) + radical(CCJCO)"""),
)

species(
    label = 'CCC1O[CH]C1=O(2521)',
    structure = SMILES('CCC1OC=C1[O]'),
    E0 = (-138.031,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,3150,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.961297,0.0392497,5.81096e-05,-1.2384e-07,5.6085e-11,-16466.3,22.4871], Tmin=(100,'K'), Tmax=(922.865,'K')), NASAPolynomial(coeffs=[26.2001,0.00125096,3.82918e-06,-8.00797e-10,4.56675e-14,-24164.9,-113.721], Tmin=(922.865,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-138.031,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclobutene) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]CC1OCC1=O(2522)',
    structure = SMILES('[CH2]CC1OCC1=O'),
    E0 = (-43.1,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2950,3150,900,1000,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.75378,0.0303398,4.95719e-05,-8.63483e-08,3.47207e-11,-5085.82,25.4006], Tmin=(100,'K'), Tmax=(981.524,'K')), NASAPolynomial(coeffs=[15.6146,0.0209215,-7.96674e-06,1.59025e-09,-1.22028e-13,-10074,-52.7611], Tmin=(981.524,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-43.1,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Cyclobutane) + radical(RCCJ)"""),
)

species(
    label = 'CC[C]1OCC1[O](2523)',
    structure = SMILES('CC[C]1OCC1[O]'),
    E0 = (82.0713,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2950,3150,900,1000,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.780464,0.0616481,-4.98803e-05,2.36948e-08,-4.56036e-12,9994.59,25.2813], Tmin=(100,'K'), Tmax=(1382.55,'K')), NASAPolynomial(coeffs=[11.2631,0.0270094,-7.62257e-06,1.06313e-09,-6.0228e-14,7507.97,-27.1973], Tmin=(1382.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(82.0713,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CC(C)OJ) + radical(C2CsJOCs)"""),
)

species(
    label = 'CCC1O[CH]C1[O](2524)',
    structure = SMILES('CCC1O[CH]C1[O]'),
    E0 = (81.8235,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2950,3150,900,1000,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.0392,0.0523875,1.84873e-06,-5.15679e-08,2.86076e-11,9959.87,23.1677], Tmin=(100,'K'), Tmax=(874.646,'K')), NASAPolynomial(coeffs=[16.6926,0.0178382,-2.41949e-06,1.0085e-10,6.05091e-16,5804.91,-58.3532], Tmin=(874.646,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(81.8235,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CCsJOCs) + radical(CC(C)OJ)"""),
)

species(
    label = 'C[CH]C1OCC1[O](2525)',
    structure = SMILES('C[CH]C1OCC1[O]'),
    E0 = (101.27,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2883.33,3016.67,3150,900,966.667,1033.33,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.51094,0.0404781,2.83044e-05,-7.26385e-08,3.4207e-11,12283,24.523], Tmin=(100,'K'), Tmax=(890.962,'K')), NASAPolynomial(coeffs=[14.5431,0.0208074,-3.96455e-06,4.32404e-10,-2.47051e-14,8419.27,-45.4958], Tmin=(890.962,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(101.27,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CC(C)OJ) + radical(CCJCO)"""),
)

species(
    label = 'C[CH]C1OC[C]1O(2526)',
    structure = SMILES('C[CH]C1OC[C]1O'),
    E0 = (47.5366,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2750,2950,3150,900,1000,1100,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.266935,0.0640504,-5.23731e-05,2.36401e-08,-4.12509e-12,5867.27,29.304], Tmin=(100,'K'), Tmax=(1641.76,'K')), NASAPolynomial(coeffs=[13.2057,0.0222547,-4.80174e-06,5.12091e-10,-2.29604e-14,3003.07,-35.317], Tmin=(1641.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(47.5366,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(C2CsJOH) + radical(CCJCO)"""),
)

species(
    label = '[CH2]CC1OCC1[O](2527)',
    structure = SMILES('[CH2]CC1OCC1[O]'),
    E0 = (106.614,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2883.33,3016.67,3150,900,966.667,1033.33,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.3685,0.0462482,9.85019e-06,-5.16971e-08,2.62572e-11,12928.4,24.3244], Tmin=(100,'K'), Tmax=(887.897,'K')), NASAPolynomial(coeffs=[13.7349,0.0228733,-5.28908e-06,6.87117e-10,-4.12991e-14,9457.77,-41.0439], Tmin=(887.897,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(106.614,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CC(C)OJ) + radical(RCCJ)"""),
)

species(
    label = 'CCC1O[CH][C]1O(2528)',
    structure = SMILES('CCC1O[CH][C]1O'),
    E0 = (28.0906,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2750,3150,900,1100,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0215961,0.0735916,-7.18974e-05,3.75786e-08,-7.47626e-12,3533.69,27.1153], Tmin=(100,'K'), Tmax=(1433.26,'K')), NASAPolynomial(coeffs=[15.3626,0.0194762,-3.43494e-06,2.3268e-10,-2.52343e-15,296.891,-48.3691], Tmin=(1433.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.0906,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CCsJOCs) + radical(C2CsJOH)"""),
)

species(
    label = 'CC[C]1OC[C]1O(2529)',
    structure = SMILES('CC[C]1OC[C]1O'),
    E0 = (28.3384,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2750,3150,900,1100,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.796473,0.0704812,-7.9357e-05,5.36589e-08,-1.44658e-11,3523.56,25.5317], Tmin=(100,'K'), Tmax=(1032.14,'K')), NASAPolynomial(coeffs=[9.25961,0.0300686,-9.56009e-06,1.42914e-09,-8.37413e-14,2182.11,-13.601], Tmin=(1032.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.3384,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(C2CsJOCs) + radical(C2CsJOH)"""),
)

species(
    label = '[CH2]CC1OC[C]1O(2530)',
    structure = SMILES('[CH2]CC1OC[C]1O'),
    E0 = (52.8809,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,2750,2950,3150,900,1000,1100,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.482486,0.0657927,-5.75333e-05,2.82806e-08,-5.45919e-12,6496.62,27.8067], Tmin=(100,'K'), Tmax=(1431.34,'K')), NASAPolynomial(coeffs=[13.0339,0.0235834,-5.82373e-06,7.14284e-10,-3.62808e-14,3634.27,-34.6951], Tmin=(1431.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(52.8809,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(RCCJ) + radical(C2CsJOH)"""),
)

species(
    label = 'CH2(S)(24)',
    structure = SMILES('[CH2]'),
    E0 = (418.921,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1358.21,2621.43,3089.55],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19331,-0.00233105,8.15676e-06,-6.62986e-09,1.93233e-12,50366.2,-0.746734], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.13502,0.00289594,-8.16668e-07,1.13573e-10,-6.36263e-15,50504.1,4.06031], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(418.921,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'CC1OCC1=O(668)',
    structure = SMILES('CC1OCC1=O'),
    E0 = (-224.566,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2950,3150,900,1000,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.43871,0.0139224,7.70711e-05,-1.10914e-07,4.31608e-11,-26934.4,18.9108], Tmin=(100,'K'), Tmax=(966.419,'K')), NASAPolynomial(coeffs=[14.5227,0.0154476,-5.29352e-06,1.0888e-09,-8.83354e-14,-31676.9,-51.4271], Tmin=(966.419,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-224.566,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(278.535,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Cyclobutane)"""),
)

species(
    label = '[CH2]OC([C]=O)CC(2531)',
    structure = SMILES('[CH2]OC([C]=O)CC'),
    E0 = (-32.6937,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.571334,0.0680979,-5.89245e-05,2.61449e-08,-4.63234e-12,-3802.65,30.3345], Tmin=(100,'K'), Tmax=(1355.1,'K')), NASAPolynomial(coeffs=[15.8154,0.0231002,-9.11486e-06,1.63998e-09,-1.11448e-13,-7934.07,-47.8413], Tmin=(1355.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-32.6937,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CsJOCC2) + radical(CCCJ=O)"""),
)

species(
    label = 'CC[CH]OC[C]=O(2532)',
    structure = SMILES('CC[CH]OC[C]=O'),
    E0 = (-28.6152,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.837604,0.071101,-6.86936e-05,3.61877e-08,-7.88768e-12,-3329,26.9209], Tmin=(100,'K'), Tmax=(1088.76,'K')), NASAPolynomial(coeffs=[11.6602,0.0313394,-1.39127e-05,2.64398e-09,-1.85317e-13,-5685.61,-26.212], Tmin=(1088.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-28.6152,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + radical(CsCJ=O) + radical(CCsJOCs)"""),
)

species(
    label = '[CH2]C(=O)C([O])CC(2533)',
    structure = SMILES('C=C([O])C([O])CC'),
    E0 = (-59.5017,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,350,440,435,1725,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,411.423,411.487,411.509,411.584],'cm^-1')),
        HinderedRotor(inertia=(0.000995848,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0838838,'amu*angstrom^2'), symmetry=1, barrier=(10.0857,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0839596,'amu*angstrom^2'), symmetry=1, barrier=(10.0865,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.728515,0.0616743,-3.46694e-05,-2.82684e-09,6.53814e-12,-7029.53,28.6979], Tmin=(100,'K'), Tmax=(994.485,'K')), NASAPolynomial(coeffs=[16.0073,0.0221145,-8.02439e-06,1.44923e-09,-1.01988e-13,-11151.1,-50.3725], Tmin=(994.485,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-59.5017,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CCC=C([O])C[O](1966)',
    structure = SMILES('CCC=C([O])C[O]'),
    E0 = (-56.7318,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,180,375.838,803.879,2747.97],'cm^-1')),
        HinderedRotor(inertia=(0.522075,'amu*angstrom^2'), symmetry=1, barrier=(12.0035,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00223968,'amu*angstrom^2'), symmetry=1, barrier=(12.002,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.522102,'amu*angstrom^2'), symmetry=1, barrier=(12.0042,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.51918,0.0582797,-4.76055e-05,2.39051e-08,-5.44897e-12,-6737.06,26.9743], Tmin=(100,'K'), Tmax=(991.346,'K')), NASAPolynomial(coeffs=[6.56751,0.0379101,-1.67843e-05,3.17817e-09,-2.22e-13,-7737.98,2.66288], Tmin=(991.346,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-56.7318,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(CCOJ)"""),
)

species(
    label = 'CH2CO(27)',
    structure = SMILES('C=C=O'),
    E0 = (-60.8183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-60.8183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CH2CO""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C2H5CHO(57)',
    structure = SMILES('CCC=O'),
    E0 = (-204.33,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,2782.5,750,1395,475,1775,1000],'cm^-1')),
        HinderedRotor(inertia=(0.207559,'amu*angstrom^2'), symmetry=1, barrier=(4.77218,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.208362,'amu*angstrom^2'), symmetry=1, barrier=(4.79066,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (58.0791,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.90578,0.0240644,-7.0636e-06,-9.81802e-10,5.55815e-13,-24535.9,13.5806], Tmin=(100,'K'), Tmax=(1712.5,'K')), NASAPolynomial(coeffs=[7.69118,0.0189241,-7.84929e-06,1.38272e-09,-8.99048e-14,-27060.2,-14.6652], Tmin=(1712.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-204.33,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), label="""propanal""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH2O(19)',
    structure = SMILES('C=O'),
    E0 = (-119.055,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4140.62,'J/mol'), sigma=(3.59,'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=[4.79372,-0.00990833,3.7322e-05,-3.79285e-08,1.31773e-11,-14379.2,0.602798], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16953,0.00619321,-2.25056e-06,3.65976e-10,-2.20149e-14,-14548.7,6.04208], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-119.055,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH2O""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'CCC=C=O(1723)',
    structure = SMILES('CCC=C=O'),
    E0 = (-101.683,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2120,512.5,787.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,311.819],'cm^-1')),
        HinderedRotor(inertia=(0.144234,'amu*angstrom^2'), symmetry=1, barrier=(9.96456,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.144182,'amu*angstrom^2'), symmetry=1, barrier=(9.9651,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.24367,0.0334186,-1.32661e-05,-1.87751e-09,1.89793e-12,-12162.2,17.1242], Tmin=(100,'K'), Tmax=(1185.57,'K')), NASAPolynomial(coeffs=[8.36996,0.0212602,-8.65138e-06,1.58277e-09,-1.08606e-13,-14213,-15.9971], Tmin=(1185.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-101.683,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cdd-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)CsH)"""),
)

species(
    label = 'CCC=C1COO1(1975)',
    structure = SMILES('CCC=C1COO1'),
    E0 = (32.1945,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,2750,3150,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.7561,0.0347559,3.23573e-05,-6.02318e-08,2.32249e-11,3965.58,24.9512], Tmin=(100,'K'), Tmax=(1026.74,'K')), NASAPolynomial(coeffs=[11.905,0.0304364,-1.27849e-05,2.4876e-09,-1.81143e-13,25.1181,-33.3196], Tmin=(1026.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(32.1945,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cyclobutane)"""),
)

species(
    label = 'CCOC1=COC1(2534)',
    structure = SMILES('CCOC1=COC1'),
    E0 = (-228.603,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2950,3150,900,1000,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.723608,0.0450539,4.95419e-05,-1.15313e-07,5.27022e-11,-27351.6,21.3281], Tmin=(100,'K'), Tmax=(927.924,'K')), NASAPolynomial(coeffs=[26.1043,0.00509006,1.88565e-06,-4.22605e-10,1.93444e-14,-35051.6,-115.33], Tmin=(927.924,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-228.603,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-Cs(Cds-Cd)) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclobutene)"""),
)

species(
    label = 'C=C1OOC1CC(2536)',
    structure = SMILES('C=C1OOC1CC'),
    E0 = (24.769,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,2950,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.5846,0.0343002,4.55884e-05,-8.17567e-08,3.25373e-11,3082.66,24.1296], Tmin=(100,'K'), Tmax=(995.949,'K')), NASAPolynomial(coeffs=[15.3038,0.0252698,-1.01961e-05,2.02922e-09,-1.5282e-13,-1934.9,-53.4724], Tmin=(995.949,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(24.769,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cyclobutane)"""),
)

species(
    label = 'CCC1OC=C1O(2537)',
    structure = SMILES('CCC1OC=C1O'),
    E0 = (-275.836,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2750,3150,900,1100,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.598667,0.0431713,6.58746e-05,-1.41388e-07,6.4387e-11,-33023.5,22.2881], Tmin=(100,'K'), Tmax=(921.115,'K')), NASAPolynomial(coeffs=[29.9297,-0.00209324,5.87735e-06,-1.19074e-09,7.09535e-14,-41910.2,-135.715], Tmin=(921.115,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-275.836,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclobutene)"""),
)

species(
    label = 'OH(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.48579,0.001334,-4.70054e-06,5.64393e-09,-2.06324e-12,3411.96,1.99789], Tmin=(100,'K'), Tmax=(1005.24,'K')), NASAPolynomial(coeffs=[2.88226,0.00103867,-2.35641e-07,1.40204e-11,6.3479e-16,3669.56,5.59047], Tmin=(1005.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'CCC1=[C]CO1(3633)',
    structure = SMILES('CCC1=[C]CO1'),
    E0 = (178.224,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,3150,900,1100,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.79871,0.0322238,3.29433e-05,-6.97065e-08,2.99834e-11,21529.4,19.3364], Tmin=(100,'K'), Tmax=(955.102,'K')), NASAPolynomial(coeffs=[15.3025,0.0159919,-4.8914e-06,9.04949e-10,-6.94489e-14,17110.7,-54.8193], Tmin=(955.102,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.224,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C1OCC=1O(3634)',
    structure = SMILES('[CH2]C1OCC=1O'),
    E0 = (-92.6139,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3615,1277.5,1000,2750,3150,900,1100,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.0813,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.44315,0.0349956,3.46914e-05,-9.02223e-08,4.3117e-11,-11027,17.9754], Tmin=(100,'K'), Tmax=(910.408,'K')), NASAPolynomial(coeffs=[22.9346,-0.00334402,5.45192e-06,-1.14289e-09,7.37521e-14,-17264.5,-96.4567], Tmin=(910.408,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-92.6139,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene) + radical(C=C(O)CJ)"""),
)

species(
    label = 'OC1=[C]OC1(3635)',
    structure = SMILES('OC1=[C]OC1'),
    E0 = (30.0051,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,3150,900,1100,589.163,589.165,589.166,589.169,589.169,589.17,589.172,589.175,589.178,589.179],'cm^-1')),
        HinderedRotor(inertia=(0.000485646,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (71.0547,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.31657,0.0174634,5.03573e-05,-9.59417e-08,4.34028e-11,3687.74,15.2753], Tmin=(100,'K'), Tmax=(907.397,'K')), NASAPolynomial(coeffs=[19.7696,-0.00788018,6.96459e-06,-1.39977e-09,9.12033e-14,-1603.64,-78.9334], Tmin=(907.397,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(30.0051,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclobutene) + radical(C=CJO)"""),
)

species(
    label = 'C[CH]C1OCC=1O(3636)',
    structure = SMILES('CC=C1OC[C]1O'),
    E0 = (-87.4419,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2750,3150,900,1100,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.97447,0.0523778,-4.48948e-06,-4.46467e-08,2.53984e-11,-10394.6,21.6604], Tmin=(100,'K'), Tmax=(903.192,'K')), NASAPolynomial(coeffs=[18.7745,0.0119667,-1.18347e-06,1.11231e-11,7.45719e-16,-15177.1,-71.0772], Tmin=(903.192,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-87.4419,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(2methyleneoxetane) + radical(C2CsJOH)"""),
)

species(
    label = 'CCC1O[CH]C=1O(3637)',
    structure = SMILES('CCC1O[CH]C=1O'),
    E0 = (-80.2487,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,1000,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.464356,0.0557213,8.49613e-06,-7.20384e-08,3.7645e-11,-9503.92,23.1841], Tmin=(100,'K'), Tmax=(922.415,'K')), NASAPolynomial(coeffs=[26.0982,0.00186807,2.88088e-06,-6.28277e-10,3.66788e-14,-16670.9,-111.629], Tmin=(922.415,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-80.2487,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene) + radical(CCsJOC(O))"""),
)

species(
    label = '[CH2]CC1OCC=1O(3638)',
    structure = SMILES('[CH2]CC1OCC=1O'),
    E0 = (-68.9297,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,2750,3150,900,1100,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.870478,0.0470475,2.49116e-05,-8.23118e-08,3.95291e-11,-8157.52,24.0389], Tmin=(100,'K'), Tmax=(929.11,'K')), NASAPolynomial(coeffs=[23.3773,0.00607376,7.77372e-07,-2.12926e-10,7.25289e-15,-14753.5,-95.8783], Tmin=(929.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-68.9297,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene) + radical(RCCJ)"""),
)

species(
    label = 'CC[C]1O[CH]C1O(3639)',
    structure = SMILES('CC[C]1O[CH]C1O'),
    E0 = (32.1666,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2750,3150,900,1100,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.364387,0.0722165,-7.39899e-05,4.20321e-08,-9.24201e-12,4006.32,26.4043], Tmin=(100,'K'), Tmax=(1269.24,'K')), NASAPolynomial(coeffs=[13.3924,0.022575,-5.17854e-06,5.60663e-10,-2.39291e-14,1390.6,-36.8308], Tmin=(1269.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(32.1666,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CCsJOCs) + radical(C2CsJOCs)"""),
)

species(
    label = '[CH2]C[C]1OCC1O(3640)',
    structure = SMILES('[CH2]C[C]1OCC1O'),
    E0 = (56.9569,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,2750,2950,3150,900,1000,1100,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.24313,0.0591236,-3.91507e-05,2.7859e-09,7.38204e-12,6951.36,25.619], Tmin=(100,'K'), Tmax=(778.891,'K')), NASAPolynomial(coeffs=[10.2079,0.0281177,-8.38927e-06,1.23565e-09,-7.36887e-14,5098.85,-18.3179], Tmin=(778.891,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(56.9569,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(RCCJ) + radical(C2CsJOCs)"""),
)

species(
    label = 'CC1OCC=1O(3641)',
    structure = SMILES('CC1OCC=1O'),
    E0 = (-251.531,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2750,3150,900,1100,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.4908,0.0343352,3.81895e-05,-8.95504e-08,4.12005e-11,-30142.5,17.1137], Tmin=(100,'K'), Tmax=(924.08,'K')), NASAPolynomial(coeffs=[21.283,0.0025702,2.24566e-06,-4.89005e-10,2.66929e-14,-36102.1,-89.2636], Tmin=(924.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-251.531,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene)"""),
)

species(
    label = '[CH2]OC(=[C]O)CC(3642)',
    structure = SMILES('[CH2]OC(=[C]O)CC'),
    E0 = (10.5629,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1685,370,350,440,435,1725,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.390506,0.0665365,-3.58165e-05,-1.33267e-08,1.35299e-11,1412.18,30.1988], Tmin=(100,'K'), Tmax=(935.669,'K')), NASAPolynomial(coeffs=[20.2281,0.0140472,-3.4771e-06,5.44592e-10,-3.91712e-14,-3714.73,-71.7465], Tmin=(935.669,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(10.5629,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(C=COCJ) + radical(C=CJO)"""),
)

species(
    label = 'CC[C]=C(O)C[O](3643)',
    structure = SMILES('CC[C]=C(O)C[O]'),
    E0 = (43.3052,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,350,440,435,1725,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,261.309,261.322,3673.04],'cm^-1')),
        HinderedRotor(inertia=(0.280426,'amu*angstrom^2'), symmetry=1, barrier=(13.5862,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00246933,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.280334,'amu*angstrom^2'), symmetry=1, barrier=(13.5859,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.280394,'amu*angstrom^2'), symmetry=1, barrier=(13.5861,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.07905,0.06734,-6.65956e-05,3.83336e-08,-9.35368e-12,5310.99,27.5262], Tmin=(100,'K'), Tmax=(969.532,'K')), NASAPolynomial(coeffs=[9.16896,0.0339626,-1.49547e-05,2.82337e-09,-1.96899e-13,3742.35,-11.2525], Tmin=(969.532,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(43.3052,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Cds_S) + radical(CCOJ)"""),
)

species(
    label = '[CH2]C(O)=C([O])CC(3644)',
    structure = SMILES('[CH2]C(O)=C([O])CC'),
    E0 = (-184.943,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,402.604,402.648],'cm^-1')),
        HinderedRotor(inertia=(0.100021,'amu*angstrom^2'), symmetry=1, barrier=(11.506,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100054,'amu*angstrom^2'), symmetry=1, barrier=(11.5079,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0999991,'amu*angstrom^2'), symmetry=1, barrier=(11.5083,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100059,'amu*angstrom^2'), symmetry=1, barrier=(11.5092,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.516205,0.0797578,-7.96061e-05,3.90545e-08,-7.19181e-12,-22064.1,30.4076], Tmin=(100,'K'), Tmax=(1528.5,'K')), NASAPolynomial(coeffs=[20.9223,0.0119896,-1.65426e-06,6.24187e-11,2.30314e-15,-27255.3,-77.6596], Tmin=(1528.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-184.943,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(C)OJ) + radical(C=C(O)CJ)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43375e-09,2.58635e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.97591,0.0016414,-7.19719e-07,1.25377e-10,-7.91522e-15,-1025.85,5.53754], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (35.9398,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (75.9397,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (122.217,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (163.348,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (76.7232,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (168.692,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (104.372,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (104.124,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (164.67,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (55.9046,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (131.587,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (53.0638,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (36.7064,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (87.3989,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (194.355,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-24.4094,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-20.3308,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-51.2174,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-48.4475,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (57.4675,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (101.878,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (253.018,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (85.1973,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (-146.329,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (228.948,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (-132.722,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (206.596,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (75.4209,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (43.5736,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (138.976,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (130.114,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (134.505,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (142.862,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (104.933,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (70.6825,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (55.3124,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (91.4907,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (116.281,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (91.4749,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (167.402,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (18.8472,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (51.5895,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (-176.659,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C2H5(32)', 'O=C1[CH]OC1(2517)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(4.37973e+08,'m^3/(mol*s)'), n=-0.525, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C_rad/H2/Cs] for rate rule [C_rad/H/OneDeO;C_rad/H2/Cs]
Euclidian distance = 2.0
family: R_Recombination
Ea raised from -1.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction2',
    reactants = ['H(3)', 'CC[C]1OCC1=O(2518)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/OneDe;H_rad] for rate rule [C_rad/OneDeO;H_rad]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction3',
    reactants = ['CH3(18)', '[CH2]C1OCC1=O(2519)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.23e+15,'cm^3/(mol*s)'), n=-0.562, Ea=(0.085772,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""From training reaction 10 used for C_methyl;C_rad/H2/Cs
Exact match found for rate rule [C_rad/H2/Cs;C_methyl]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C[CH]C1OCC1=O(2520)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', 'CCC1O[CH]C1=O(2521)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.59671e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;H_rad] for rate rule [C_rad/H/OneDeO;H_rad]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction6',
    reactants = ['H(3)', '[CH2]CC1OCC1=O(2522)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3.48677e-12,'cm^3/(molecule*s)'), n=0.6, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 18 used for C_rad/H2/Cs;H_rad
Exact match found for rate rule [C_rad/H2/Cs;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -3.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction7',
    reactants = ['CC[C]1OCC1[O](2523)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS7',
    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 = 'reaction8',
    reactants = ['CCC1O[CH]C1[O](2524)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS8',
    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 = 'reaction9',
    reactants = ['C[CH]C1OCC1[O](2525)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C[CH]C1OC[C]1O(2526)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(7.76e+08,'s^-1'), n=0.311, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_NDe;XH_Rrad_NDe] for rate rule [R4radEndo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]CC1OCC1[O](2527)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction12',
    reactants = ['CCC1O[CH][C]1O(2528)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction13',
    reactants = ['CC[C]1OC[C]1O(2529)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]CC1OC[C]1O(2530)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_NDe] for rate rule [R5radEndo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction15',
    reactants = ['CH2(S)(24)', 'CC1OCC1=O(668)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.31021e+06,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;C_pri] for rate rule [carbene;C_pri/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]OC([C]=O)CC(2531)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [R4_SSS;C_rad_out_2H;Ypri_rad_out]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction17',
    reactants = ['CC[CH]OC[C]=O(2532)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Ypri_rad_out]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]C(=O)C([O])CC(2533)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Cpri_rad_out_2H] for rate rule [R4_SSS;O_rad;Cpri_rad_out_2H]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction19',
    reactants = ['CCC=C([O])C[O](1966)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Cpri_rad_out_single] for rate rule [R4_SSS;O_rad;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction20',
    reactants = ['CH2CO(27)', 'C2H5CHO(57)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_COC_2H]
Euclidian distance = 2.2360679775
family: 2+2_cycloaddition_CO"""),
)

reaction(
    label = 'reaction21',
    reactants = ['CH2O(19)', 'CCC=C=O(1723)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_COC_HNd]
Euclidian distance = 2.2360679775
family: 2+2_cycloaddition_CO"""),
)

reaction(
    label = 'reaction22',
    reactants = ['CCC=C1COO1(1975)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(3472.84,'s^-1'), n=2.78, Ea=(220.824,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_ROR;R1_doublebond;R2_doublebond;R_O_R] + [R_ROR;R1_doublebond;R2_doublebond_Cs;R_O] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_Cs;R_O_R]
Euclidian distance = 1.41421356237
family: ketoenol"""),
)

reaction(
    label = 'reaction23',
    reactants = ['CCOC1=COC1(2534)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond;R_O_C] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_Cs;R_O_C]
Euclidian distance = 1.41421356237
family: ketoenol"""),
)

reaction(
    label = 'reaction24',
    reactants = ['CCC1OCC=1O(2535)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1713.16,'s^-1'), n=2.9, Ea=(127.847,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond_Cs;R_O_H]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C=C1OOC1CC(2536)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(205000,'s^-1'), n=2.37, Ea=(204.179,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond_CH2;R2_doublebond_CsC;R_O] for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond_CsC;R_O_R]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction26',
    reactants = ['CCC1OC=C1O(2537)'],
    products = ['CCC1OCC1=O(1979)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(4235.27,'s^-1'), n=2.8, Ea=(143.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_CsC;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_CsC;R_O_H]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction27',
    reactants = ['OH(5)', 'CCC1=[C]CO1(3633)'],
    products = ['CCC1OCC=1O(2535)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cd_rad/NonDe] for rate rule [O_pri_rad;Cd_rad/NonDe]
Euclidian distance = 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction28',
    reactants = ['H(3)', 'CC[C]1OCC1=O(2518)'],
    products = ['CCC1OCC=1O(2535)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(7e+11,'cm^3/(mol*s)'), n=0.493, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2500,'K'), comment="""From training reaction 25 used for H_rad;O_rad/OneDe
Exact match found for rate rule [H_rad;O_rad/OneDe]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction29',
    reactants = ['CH3(18)', '[CH2]C1OCC=1O(3634)'],
    products = ['CCC1OCC=1O(2535)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(1.02e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 127 used for C_rad/H2/Cd;C_methyl
Exact match found for rate rule [C_rad/H2/Cd;C_methyl]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction30',
    reactants = ['C2H5(32)', 'OC1=[C]OC1(3635)'],
    products = ['CCC1OCC=1O(2535)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(6.41031e+09,'m^3/(mol*s)'), n=-0.9855, Ea=(1.09644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;C_pri_rad] for rate rule [Cd_rad/NonDe;C_rad/H2/Cs]
Euclidian distance = 2.2360679775
family: R_Recombination"""),
)

reaction(
    label = 'reaction31',
    reactants = ['H(3)', 'C[CH]C1OCC=1O(3636)'],
    products = ['CCC1OCC=1O(2535)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(2.71464e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad
Exact match found for rate rule [C_rad/H/CdCs;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction32',
    reactants = ['H(3)', 'CCC1O[CH]C=1O(3637)'],
    products = ['CCC1OCC=1O(2535)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(1.59671e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;H_rad] for rate rule [C_rad/H/OneDeO;H_rad]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction33',
    reactants = ['H(3)', '[CH2]CC1OCC=1O(3638)'],
    products = ['CCC1OCC=1O(2535)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(3.48677e-12,'cm^3/(molecule*s)'), n=0.6, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 18 used for C_rad/H2/Cs;H_rad
Exact match found for rate rule [C_rad/H2/Cs;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -3.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction34',
    reactants = ['CC[C]1OCC1[O](2523)'],
    products = ['CCC1OCC=1O(2535)'],
    transitionState = 'TS34',
    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"""),
)

reaction(
    label = 'reaction35',
    reactants = ['C[CH]C1OC[C]1O(2526)'],
    products = ['CCC1OCC=1O(2535)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(2.5515e+10,'s^-1'), n=0.2847, Ea=(23.1459,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad_NDe] + [R2radExo;Y_rad;XH_Rrad_NDe] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction36',
    reactants = ['CC[C]1O[CH]C1O(3639)'],
    products = ['CCC1OCC=1O(2535)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(2.5515e+10,'s^-1'), n=0.2847, Ea=(23.1459,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad_NDe] + [R2radExo;Y_rad;XH_Rrad_NDe] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction37',
    reactants = ['CCC1O[CH][C]1O(2528)'],
    products = ['CCC1OCC=1O(2535)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction38',
    reactants = ['[CH2]CC1OC[C]1O(2530)'],
    products = ['CCC1OCC=1O(2535)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction39',
    reactants = ['[CH2]C[C]1OCC1O(3640)'],
    products = ['CCC1OCC=1O(2535)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(7.76e+08,'s^-1'), n=0.311, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad_NDe] for rate rule [R4radEndo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction40',
    reactants = ['CH2(S)(24)', 'CC1OCC=1O(3641)'],
    products = ['CCC1OCC=1O(2535)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(1.87e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.146, Ea=(0.0118826,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 6 used for carbene;C_pri/Cd
Exact match found for rate rule [carbene;C_pri/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene"""),
)

reaction(
    label = 'reaction41',
    reactants = ['[CH2]OC(=[C]O)CC(3642)'],
    products = ['CCC1OCC=1O(2535)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;C_rad_out_2H;Ypri_rad_out] for rate rule [R4_SSD;C_rad_out_2H;CdsinglepriND_rad_out]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction42',
    reactants = ['CC[C]=C(O)C[O](3643)'],
    products = ['CCC1OCC=1O(2535)'],
    transitionState = 'TS42',
    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;O_rad;CdsinglepriND_rad_out]
Euclidian distance = 2.44948974278
family: Birad_recombination"""),
)

reaction(
    label = 'reaction43',
    reactants = ['[CH2]C(O)=C([O])CC(3644)'],
    products = ['CCC1OCC=1O(2535)'],
    transitionState = 'TS43',
    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;Cpri_rad_out_2H] for rate rule [R4_SDS;O_rad;Cpri_rad_out_2H]
Euclidian distance = 1.41421356237
family: Birad_recombination"""),
)

network(
    label = '682',
    isomers = [
        'CCC1OCC1=O(1979)',
        'CCC1OCC=1O(2535)',
    ],
    reactants = [
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '682',
    Tmin = (300,'K'),
    Tmax = (2000,'K'),
    Tcount = 8,
    Tlist = ([302.47,323.145,369.86,455.987,609.649,885.262,1353.64,1896.74],'K'),
    Pmin = (0.01,'bar'),
    Pmax = (100,'bar'),
    Pcount = 5,
    Plist = ([0.0125282,0.0667467,1,14.982,79.8202],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)

