species(
    label = '[CH2]CO[C](CC)C(=C)O(6316)',
    structure = SMILES('[CH2]COC(CC)=C([CH2])O'),
    E0 = (-130.022,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'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),
        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 = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.41065,0.118121,-0.000118627,5.86199e-08,-1.1031e-11,-15387.8,39.8069], Tmin=(100,'K'), Tmax=(1430.45,'K')), NASAPolynomial(coeffs=[29.27,0.0194917,-4.67497e-06,6.05387e-10,-3.42763e-14,-23424.1,-120.785], Tmin=(1430.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-130.022,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'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-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(CJCO)"""),
)

species(
    label = 'C2H4(21)',
    structure = SMILES('C=C'),
    E0 = (42.0619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2334.71,'J/mol'), sigma=(3.971,'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=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(42.0619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), label="""C2H4""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=C(O)C(=O)CC(4626)',
    structure = SMILES('C=C(O)C(=O)CC'),
    E0 = (-358.468,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,332.629,332.633],'cm^-1')),
        HinderedRotor(inertia=(0.152178,'amu*angstrom^2'), symmetry=1, barrier=(11.9524,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152152,'amu*angstrom^2'), symmetry=1, barrier=(11.9478,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152157,'amu*angstrom^2'), symmetry=1, barrier=(11.9534,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152209,'amu*angstrom^2'), symmetry=1, barrier=(11.954,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4071.48,'J/mol'), sigma=(6.49965,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=635.96 K, Pc=33.65 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.785843,0.0702816,-6.54766e-05,3.23543e-08,-6.53762e-12,-42997.7,22.9463], Tmin=(100,'K'), Tmax=(1175.98,'K')), NASAPolynomial(coeffs=[12.9689,0.0288414,-1.26178e-05,2.38822e-09,-1.6711e-13,-45863,-37.8049], Tmin=(1175.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-358.468,'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(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]C(O)=C([O])CC(4557)',
    structure = SMILES('[CH2]C(O)=C([O])CC'),
    E0 = (-184.943,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,402.631,402.631],'cm^-1')),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100034,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4303.36,'J/mol'), sigma=(7.05412,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=672.18 K, Pc=27.82 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.516209,0.0797578,-7.96062e-05,3.90546e-08,-7.19184e-12,-22064.1,30.4076], Tmin=(100,'K'), Tmax=(1528.49,'K')), NASAPolynomial(coeffs=[20.9225,0.0119894,-1.65417e-06,6.23996e-11,2.30461e-15,-27255.3,-77.6604], Tmin=(1528.49,'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(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2][C](O)C1(CC)CCO1(6566)',
    structure = SMILES('[CH2][C](O)C1(CC)CCO1'),
    E0 = (-6.3205,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.27325,0.104881,-0.000102898,5.53903e-08,-1.17604e-11,-560.854,35.2087], Tmin=(100,'K'), Tmax=(1232.94,'K')), NASAPolynomial(coeffs=[19.0131,0.0336238,-9.58552e-06,1.35463e-09,-7.78089e-14,-5149.57,-65.2318], Tmin=(1232.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.3205,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(486.397,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CJCO) + radical(C2CsJOH)"""),
)

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

species(
    label = '[CH2]C(O)=C(CC)OC=C(6567)',
    structure = SMILES('[CH2]C(O)=C(CC)OC=C'),
    E0 = (-186.291,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1200,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.997975,0.0957548,-6.67874e-05,6.11452e-09,8.15019e-12,-22212.8,36.4474], Tmin=(100,'K'), Tmax=(955.529,'K')), NASAPolynomial(coeffs=[23.7686,0.0251901,-7.99413e-06,1.36093e-09,-9.46071e-14,-28457.5,-89.8203], Tmin=(955.529,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-186.291,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=C(O)CJ)"""),
)

species(
    label = 'OH(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]COC(=C=C)CC(6568)',
    structure = SMILES('[CH2]COC(=C=C)CC'),
    E0 = (102.224,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1200,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (111.162,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.614673,0.0901322,-7.3186e-05,2.64443e-08,-2.55977e-12,12470.6,31.6592], Tmin=(100,'K'), Tmax=(1073.87,'K')), NASAPolynomial(coeffs=[19.9605,0.0296567,-1.12907e-05,2.03589e-09,-1.40585e-13,7119.56,-73.4097], Tmin=(1073.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(102.224,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(O)=C(CC)O[CH]C(6569)',
    structure = SMILES('[CH2]C(O)=C(CC)O[CH]C'),
    E0 = (-147.684,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.65421,0.122696,-0.000127181,6.41338e-08,-1.22428e-11,-17502.5,39.5187], Tmin=(100,'K'), Tmax=(1420.71,'K')), NASAPolynomial(coeffs=[30.7581,0.0170896,-3.50306e-06,3.83651e-10,-1.92174e-14,-25832.3,-129.312], Tmin=(1420.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-147.684,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'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-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCsJOC(O)) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2]COC(CC)=C(C)[O](6570)',
    structure = SMILES('[CH2]COC(CC)=C(C)[O]'),
    E0 = (-151.134,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.47907,0.107446,-0.000101726,4.93632e-08,-9.42258e-12,-17969,37.2693], Tmin=(100,'K'), Tmax=(1278.33,'K')), NASAPolynomial(coeffs=[23.3686,0.0296965,-1.04957e-05,1.78594e-09,-1.18121e-13,-24321.8,-88.708], Tmin=(1278.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-151.134,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'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-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CJCO) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]COC([CH]C)=C(C)O(6571)',
    structure = SMILES('[CH2]COC([CH]C)=C(C)O'),
    E0 = (-89.037,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1200,1600],'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),
        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 = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.38553,0.103182,-7.55538e-05,1.06582e-08,7.20678e-12,-10501,37.9232], Tmin=(100,'K'), Tmax=(963.485,'K')), NASAPolynomial(coeffs=[25.7742,0.0251496,-8.12815e-06,1.4096e-09,-9.92201e-14,-17346.3,-100.46], Tmin=(963.485,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-89.037,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'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-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCJCO) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(O)=C([CH]C)OCC(6572)',
    structure = SMILES('[CH2]C(O)=C([CH]C)OCC'),
    E0 = (-141.709,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.26267,0.0984492,-5.86583e-05,-9.86347e-09,1.54883e-11,-16838.4,37.5386], Tmin=(100,'K'), Tmax=(943.028,'K')), NASAPolynomial(coeffs=[26.4848,0.0232312,-6.57996e-06,1.08483e-09,-7.6717e-14,-23960.5,-104.714], Tmin=(943.028,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-141.709,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'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-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCJCO) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2][CH]OC(CC)=C(C)O(6573)',
    structure = SMILES('[CH2][CH]OC(CC)=C(C)O'),
    E0 = (-95.0117,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1200,1600],'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),
        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 = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.45665,0.123705,-0.000131257,6.823e-08,-1.35697e-11,-11179.2,39.4428], Tmin=(100,'K'), Tmax=(1302.68,'K')), NASAPolynomial(coeffs=[29.8321,0.0194541,-5.33686e-06,7.80246e-10,-4.7926e-14,-19158.4,-123.207], Tmin=(1302.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-95.0117,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'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-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CCsJOC(O)) + radical(CJCO)"""),
)

species(
    label = '[CH2]COC(C[CH2])=C(C)O(6574)',
    structure = SMILES('[CH2]COC(C[CH2])=C(C)O'),
    E0 = (-83.6927,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'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),
        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 = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.5601,0.109331,-9.53199e-05,3.3253e-08,-1.41478e-12,-9854.2,37.8398], Tmin=(100,'K'), Tmax=(986.95,'K')), NASAPolynomial(coeffs=[25.1394,0.0269218,-9.28369e-06,1.62447e-09,-1.12514e-13,-16381,-96.985], Tmin=(986.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-83.6927,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'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-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CJCO) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CC(OCC)=C([CH2])O(6575)',
    structure = SMILES('[CH2]CC(OCC)=C([CH2])O'),
    E0 = (-136.365,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.42157,0.104418,-7.7825e-05,1.20168e-08,7.13563e-12,-16192.3,37.3987], Tmin=(100,'K'), Tmax=(953.286,'K')), NASAPolynomial(coeffs=[25.7492,0.0251727,-7.8323e-06,1.32242e-09,-9.18854e-14,-22952.2,-100.67], Tmin=(953.286,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-136.365,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'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-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(RCCJ) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2]C([O])=C(CC)OCC(6576)',
    structure = SMILES('[CH2]C([O])=C(CC)OCC'),
    E0 = (-203.807,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.12433,0.100093,-7.62675e-05,1.87111e-08,2.71518e-12,-24316.5,36.0459], Tmin=(100,'K'), Tmax=(976.99,'K')), NASAPolynomial(coeffs=[22.3922,0.0305298,-1.04873e-05,1.81691e-09,-1.24631e-13,-30186.8,-83.3865], Tmin=(976.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-203.807,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'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-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C2H4(T)(94)',
    structure = SMILES('[CH2][CH2]'),
    E0 = (318.146,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,180,1436.54,1437.15,2688.96,2689.16],'cm^-1')),
        HinderedRotor(inertia=(0.0257549,'amu*angstrom^2'), symmetry=1, barrier=(17.2441,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.40736,0.0100312,6.40927e-06,-1.41291e-08,5.92671e-12,38288.2,6.11703], Tmin=(100,'K'), Tmax=(954.26,'K')), NASAPolynomial(coeffs=[5.52249,0.00856173,-2.90743e-06,5.02353e-10,-3.44572e-14,37547.8,-5.75276], Tmin=(954.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.146,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""C2H4(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C[O](96)',
    structure = SMILES('[CH2]C[O]'),
    E0 = (188.892,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,1398.33],'cm^-1')),
        HinderedRotor(inertia=(0.00547724,'amu*angstrom^2'), symmetry=1, barrier=(7.58298,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.57171,0.0102136,5.90913e-06,-7.99869e-09,2.07078e-12,22733,11.7517], Tmin=(100,'K'), Tmax=(1490.84,'K')), NASAPolynomial(coeffs=[4.741,0.01502,-6.91914e-06,1.31179e-09,-8.9824e-14,21501.6,2.68291], Tmin=(1490.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(188.892,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CJCO) + radical(CCOJ)"""),
)

species(
    label = '[CH2]C(O)=[C]CC(4618)',
    structure = SMILES('[CH2]C(O)=[C]CC'),
    E0 = (129.652,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,363.856],'cm^-1')),
        HinderedRotor(inertia=(0.133029,'amu*angstrom^2'), symmetry=1, barrier=(12.4987,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.133026,'amu*angstrom^2'), symmetry=1, barrier=(12.4985,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.133031,'amu*angstrom^2'), symmetry=1, barrier=(12.4984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.133053,'amu*angstrom^2'), symmetry=1, barrier=(12.4985,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.906588,0.0600581,-4.15031e-05,4.57085e-09,4.70951e-12,15712.2,24.2074], Tmin=(100,'K'), Tmax=(943.802,'K')), NASAPolynomial(coeffs=[15.3144,0.0182743,-5.7356e-06,9.4915e-10,-6.41253e-14,12134,-49.0174], Tmin=(943.802,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(129.652,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(O)CJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2]COC1(CC)C[C]1O(6577)',
    structure = SMILES('[CH2]COC1(CC)C[C]1O'),
    E0 = (3.00269,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.950861,0.105646,-0.000102355,5.26725e-08,-1.0941e-11,542.159,34.8834], Tmin=(100,'K'), Tmax=(1158.17,'K')), NASAPolynomial(coeffs=[18.3723,0.0389082,-1.59181e-05,2.91691e-09,-2.00681e-13,-3933.69,-61.177], Tmin=(1158.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(3.00269,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(C2CsJOH) + radical(CJCO)"""),
)

species(
    label = '[CH2]C1(O)CCO[C]1CC(6388)',
    structure = SMILES('[CH2]C1(O)CCO[C]1CC'),
    E0 = (-80.2798,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.486945,0.0938945,-7.44939e-05,2.47507e-08,4.17474e-13,-9489.26,29.9259], Tmin=(100,'K'), Tmax=(868.258,'K')), NASAPolynomial(coeffs=[15.3008,0.0397038,-1.29076e-05,2.05942e-09,-1.30936e-13,-12929.7,-48.0353], Tmin=(868.258,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-80.2798,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(490.554,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Tetrahydrofuran) + radical(CJC(C)2O) + radical(C2CsJOCs)"""),
)

species(
    label = 'C=COC(CC)=C(C)O(6578)',
    structure = SMILES('C=COC(CC)=C(C)O'),
    E0 = (-345.207,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.981811,0.0954412,-6.43528e-05,7.87639e-09,5.9312e-12,-41327,35.6999], Tmin=(100,'K'), Tmax=(991.557,'K')), NASAPolynomial(coeffs=[22.3886,0.0306486,-1.094e-05,1.95373e-09,-1.36626e-13,-47411,-84.1594], Tmin=(991.557,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-345.207,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'CH2(S)(23)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]COC(C)=C([CH2])O(6579)',
    structure = SMILES('[CH2]COC(C)=C([CH2])O'),
    E0 = (-107.377,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.58216,0.104232,-0.000109611,5.62972e-08,-1.09639e-11,-12697.6,33.9142], Tmin=(100,'K'), Tmax=(1385.38,'K')), NASAPolynomial(coeffs=[26.215,0.0149323,-3.1333e-06,3.47484e-10,-1.73479e-14,-19531.9,-106.121], Tmin=(1385.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-107.377,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(CJCO) + radical(C=C(O)CJ)"""),
)

species(
    label = 'CCC1OCCCC=1O(6549)',
    structure = SMILES('CCC1OCCCC=1O'),
    E0 = (-433.382,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0096284,0.0627439,3.7177e-05,-1.03774e-07,4.78613e-11,-51957.1,27.4895], Tmin=(100,'K'), Tmax=(930.783,'K')), NASAPolynomial(coeffs=[23.4843,0.0257346,-6.11384e-06,9.58274e-10,-7.06099e-14,-59093.9,-98.9414], Tmin=(930.783,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-433.382,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(494.711,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(3,4-Dihydro-2H-pyran)"""),
)

species(
    label = '[CH2]CC([CH2])(O)C(=O)CC(6318)',
    structure = SMILES('[CH2]CC([CH2])(O)C(=O)CC'),
    E0 = (-94.3227,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180,180,1600,1714.53,2796.77,3200],'cm^-1')),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154963,'amu*angstrom^2'), symmetry=1, barrier=(3.5629,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4369.31,'J/mol'), sigma=(7.38606,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=682.48 K, Pc=24.6 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.33096,0.122451,-0.000154591,1.07306e-07,-3.00235e-11,-11157.1,37.1524], Tmin=(100,'K'), Tmax=(871.218,'K')), NASAPolynomial(coeffs=[15.83,0.0436639,-1.89463e-05,3.51334e-09,-2.41133e-13,-14147.4,-43.2742], Tmin=(871.218,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-94.3227,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(RCCJ) + radical(CJC(C)(C=O)O)"""),
)

species(
    label = '[CH2]COC(CC)C([CH2])=O(6580)',
    structure = SMILES('[CH2]COC(CC)C(=C)[O]'),
    E0 = (-95.0753,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.829673,0.100835,-9.08775e-05,4.30972e-08,-8.2644e-12,-11256.6,38.2857], Tmin=(100,'K'), Tmax=(1246.85,'K')), NASAPolynomial(coeffs=[18.6702,0.0382778,-1.56195e-05,2.85833e-09,-1.96309e-13,-16119.3,-60.092], Tmin=(1246.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-95.0753,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(CJCO)"""),
)

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

species(
    label = '[CH2]O[C](CC)C(=C)O(5968)',
    structure = SMILES('[CH2]OC(CC)=C([CH2])O'),
    E0 = (-112.056,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.489285,0.0841451,-5.17531e-05,-7.25708e-09,1.30978e-11,-13302.2,32.9216], Tmin=(100,'K'), Tmax=(938.082,'K')), NASAPolynomial(coeffs=[23.4228,0.0185323,-4.96014e-06,7.94427e-10,-5.60363e-14,-19387.9,-89.4367], Tmin=(938.082,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-112.056,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'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-(Cds-Cds)HHH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=COCJ) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH2]COC(=[C]O)CC(6581)',
    structure = SMILES('[CH2]COC(=[C]O)CC'),
    E0 = (-7.40335,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1200,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.727653,0.0912219,-7.10346e-05,1.26598e-08,5.92883e-12,-708.567,34.1904], Tmin=(100,'K'), Tmax=(945.358,'K')), NASAPolynomial(coeffs=[23.5494,0.0192442,-5.60816e-06,9.21113e-10,-6.39768e-14,-6672.44,-88.834], Tmin=(945.358,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-7.40335,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'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-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(CJCO) + radical(C=CJO)"""),
)

species(
    label = '[CH2]COC(=CC)C(=C)O(6582)',
    structure = SMILES('[CH2]COC(=CC)C(=C)O'),
    E0 = (-177.165,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1200,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.05508,0.117995,-0.000125843,6.64817e-08,-1.35145e-11,-21077.1,34.1205], Tmin=(100,'K'), Tmax=(1244.92,'K')), NASAPolynomial(coeffs=[27.4227,0.0209994,-6.22545e-06,9.53266e-10,-5.97706e-14,-28239.8,-113.841], Tmin=(1244.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-177.165,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CJCO)"""),
)

species(
    label = 'CH3(17)',
    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: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]COC(=C)C(=C)O(6583)',
    structure = SMILES('[CH2]COC(=C)C(=C)O'),
    E0 = (-141.139,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,3615,1277.5,1000,3000,3100,440,815,1455,1000,325,375,415,465,420,450,1700,1750,200,800,1200,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (113.134,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.62875,0.104997,-0.000114245,5.96687e-08,-1.17374e-11,-16756.4,30.7854], Tmin=(100,'K'), Tmax=(1380.9,'K')), NASAPolynomial(coeffs=[27.1697,0.0115321,-1.80643e-06,1.17476e-10,-2.35922e-15,-23752.1,-113.976], Tmin=(1380.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-141.139,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CJCO)"""),
)

species(
    label = '[CH2]COC([CH]C)C(=C)O(6584)',
    structure = SMILES('[CH2]COC([CH]C)C(=C)O'),
    E0 = (-32.978,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.24807,0.102514,-8.50553e-05,3.01751e-08,-2.3787e-12,-3766.23,40.7825], Tmin=(100,'K'), Tmax=(1046.5,'K')), NASAPolynomial(coeffs=[22.9071,0.0307087,-1.15473e-05,2.0859e-09,-1.44968e-13,-9945.61,-82.2189], Tmin=(1046.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-32.978,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CCJCO) + radical(CJCO)"""),
)

species(
    label = '[CH2][CH]OC(CC)C(=C)O(6585)',
    structure = SMILES('[CH2][CH]OC(CC)C(=C)O'),
    E0 = (-52.4241,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.89635,0.116506,-0.000118799,6.07453e-08,-1.20851e-11,-6081.69,40.0605], Tmin=(100,'K'), Tmax=(1234.96,'K')), NASAPolynomial(coeffs=[25.9719,0.0262407,-9.16102e-06,1.55956e-09,-1.03743e-13,-12964.9,-100.269], Tmin=(1234.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-52.4241,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CJCO) + radical(CCsJOCs)"""),
)

species(
    label = '[CH2]COC(C[CH2])C(=C)O(6586)',
    structure = SMILES('[CH2]COC(C[CH2])C(=C)O'),
    E0 = (-27.6337,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.39352,0.108268,-0.000103142,5.00861e-08,-9.6076e-12,-3120.69,40.5975], Tmin=(100,'K'), Tmax=(1266.31,'K')), NASAPolynomial(coeffs=[22.9322,0.0314283,-1.21233e-05,2.16846e-09,-1.47566e-13,-9281.53,-82.5038], Tmin=(1266.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-27.6337,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CJCO) + radical(RCCJ)"""),
)

species(
    label = '[CH]=C(O)C(CC)OC[CH2](6587)',
    structure = SMILES('[CH]=C(O)C(CC)OC[CH2]'),
    E0 = (14.2161,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1200,1600],'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),
        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 = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.4725,0.110698,-0.000108192,5.38647e-08,-1.05767e-11,1914.97,39.4965], Tmin=(100,'K'), Tmax=(1239.35,'K')), NASAPolynomial(coeffs=[23.1333,0.0312835,-1.20753e-05,2.16211e-09,-1.47342e-13,-4184.07,-84.4922], Tmin=(1239.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(14.2161,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CJCO) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C(O)[C](CC)OCC(6588)',
    structure = SMILES('[CH]C(O)=C(CC)OCC'),
    E0 = (-129.844,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,960,1120,1280,1440,1600],'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),
        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 = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.42537,0.103088,-6.38019e-05,-8.20388e-11,1.00844e-11,-15406.7,36.0452], Tmin=(100,'K'), Tmax=(975.352,'K')), NASAPolynomial(coeffs=[24.3491,0.0333018,-1.17134e-05,2.06977e-09,-1.44392e-13,-22143,-96.4162], Tmin=(975.352,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-129.844,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'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-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'CC[C]1OCCC[C]1O(6560)',
    structure = SMILES('CC[C]1OCCC[C]1O'),
    E0 = (-119.505,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.290265,0.0882342,-7.04293e-05,3.33745e-08,-6.65572e-12,-14213.5,30.7746], Tmin=(100,'K'), Tmax=(1186.51,'K')), NASAPolynomial(coeffs=[12.576,0.0448595,-1.55952e-05,2.56504e-09,-1.64188e-13,-17266.7,-33.4982], Tmin=(1186.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.505,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(494.711,'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-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxane) + radical(C2CsJOH) + radical(C2CsJOCs)"""),
)

species(
    label = 'C=COC(CC)C(=C)O(6589)',
    structure = SMILES('C=COC(CC)C(=C)O'),
    E0 = (-356.603,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.2692,0.0903333,-1.84704e-05,-6.18286e-08,3.61288e-11,-42676.3,35.4251], Tmin=(100,'K'), Tmax=(937.406,'K')), NASAPolynomial(coeffs=[31.2158,0.0161626,-2.90928e-06,4.44499e-10,-3.83127e-14,-51598.1,-134.299], Tmin=(937.406,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-356.603,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'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) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C(O)C(=CC)OCC(6590)',
    structure = SMILES('C=C(O)C(=CC)OCC'),
    E0 = (-388.754,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.53031,0.108465,-9.11957e-05,2.84626e-08,4.68655e-13,-46545.4,31.6009], Tmin=(100,'K'), Tmax=(975.67,'K')), NASAPolynomial(coeffs=[24.9881,0.0274645,-9.27846e-06,1.60689e-09,-1.1093e-13,-53039.3,-102.443], Tmin=(975.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-388.754,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]COC([CH2])(C)C(=C)O(6591)',
    structure = SMILES('[CH2]COC([CH2])(C)C(=C)O'),
    E0 = (-45.3179,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,180,180,180,470.478,669.69,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156621,'amu*angstrom^2'), symmetry=1, barrier=(3.60102,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.85903,0.122349,-0.000136919,7.83022e-08,-1.74955e-11,-5233.88,38.5131], Tmin=(100,'K'), Tmax=(1100.4,'K')), NASAPolynomial(coeffs=[23.6155,0.0297479,-1.06909e-05,1.82774e-09,-1.21196e-13,-10840.3,-86.8239], Tmin=(1100.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-45.3179,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CJCO) + radical(CJC(C)OC)"""),
)

species(
    label = 'C=C(O)C1(CC)CCO1(6320)',
    structure = SMILES('C=C(O)C1(CC)CCO1'),
    E0 = (-316.236,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.333901,0.0737621,1.16215e-05,-8.57274e-08,4.51638e-11,-37858,31.3898], Tmin=(100,'K'), Tmax=(891.025,'K')), NASAPolynomial(coeffs=[24.3828,0.0224904,-2.54522e-06,5.1675e-11,2.67227e-15,-44632,-98.2978], Tmin=(891.025,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-316.236,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(490.554,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Oxetane)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43376e-09,2.58636e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.9759,0.00164141,-7.19722e-07,1.25378e-10,-7.91526e-15,-1025.84,5.53757], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

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

transitionState(
    label = 'TS1',
    E0 = (-130.022,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-6.3205,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (32.2711,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (130.596,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-93.5099,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (28.3416,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (72.553,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (329.363,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-83.58,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-5.78788,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-28.0455,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-80.2328,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-49.2712,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (133.203,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (318.544,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (101.194,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-44.2504,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-105.049,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (312.497,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-121.822,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (13.0912,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (9.65118,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (269.507,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (374.16,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (35.1285,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (-14.799,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (6.62721,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (128.524,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (12.5534,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (41.0257,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (150.196,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (2.43318,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (-104.5,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (-66.6223,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (-112.24,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (112,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (-121.738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['C2H4(21)', 'C=C(O)C(=O)CC(4626)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2][C](O)C1(CC)CCO1(6566)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.20551e+07,'s^-1'), n=1.225, Ea=(123.702,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 122.3 to 123.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH2]C(O)=C(CC)OC=C(6567)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2.182e+10,'cm^3/(mol*s)'), n=0.859, Ea=(6.76971,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Cds-OsH_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['OH(5)', '[CH2]COC(=C=C)CC(6568)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(41610,'cm^3/(mol*s)'), n=2.487, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 214 used for Ca_Cds-HH;OJ_pri
Exact match found for rate rule [Ca_Cds-HH;OJ_pri]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -7.6 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H4(21)', '[CH2]C(O)=C([O])CC(4557)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(3.77359,'m^3/(mol*s)'), n=1.61, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]C(O)=C(CC)O[CH]C(6569)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3.7e+13,'s^-1','+|-',2), n=-0.1, Ea=(158.364,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1800,'K'), comment="""From training reaction 347 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]COC(CC)=C(C)[O](6570)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(5.4947e+07,'s^-1'), n=1.58167, Ea=(202.575,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_2Cd;C_rad_out_2H;XH_out] for rate rule [R3H_SS_2Cd;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]COC([CH]C)=C(C)O(6571)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(3e+10,'s^-1'), n=0, Ea=(418.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]C(O)=C([CH]C)OCC(6572)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(262000,'s^-1'), n=1.62, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5H_SSSS;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2][CH]OC(CC)=C(C)O(6573)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.45388e+06,'s^-1'), n=1.705, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5H_SSMS;Y_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]COC(C[CH2])=C(C)O(6574)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(121000,'s^-1'), n=1.9, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 92 used for R5H_SSMS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R5H_SSMS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]CC(OCC)=C([CH2])O(6575)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(3690,'s^-1'), n=1.79, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 113 used for R6H_SSSSS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R6H_SSSSS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]C([O])=C(CC)OCC(6576)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(12584.6,'s^-1'), n=1.925, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_RSSMS;C_rad_out_2H;XH_out] for rate rule [R6H_RSSMS;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C2H4(T)(94)', '[CH2]C(O)=C([O])CC(4557)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(3.27681e+06,'m^3/(mol*s)'), n=0.151, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_rad/OneDe;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]C[O](96)', '[CH2]C(O)=[C]CC(4618)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(3.87866e+07,'m^3/(mol*s)'), n=-0.180109, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_rad/NonDe] for rate rule [Cd_rad;O_rad/NonDe]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]COC1(CC)C[C]1O(6577)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(3.473e+12,'s^-1'), n=0.247, Ea=(231.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_secNd;radadd_intra_cs] for rate rule [R3_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]C1(O)CCO[C]1CC(6388)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.95277e+09,'s^-1'), n=0.6, Ea=(85.772,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra_secNd;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['C=COC(CC)=C(C)O(6578)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction19',
    reactants = ['CH2(S)(23)', '[CH2]COC(C)=C([CH2])O(6579)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS19',
    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 = 'reaction20',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['CCC1OCCCC=1O(6549)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2.53377e+11,'s^-1'), n=0.0685, Ea=(8.20064,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6;C_rad_out_2H;Cpri_rad_out_2H] + [R6_SSSDS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R6_SSSDS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]CC([CH2])(O)C(=O)CC(6318)'],
    transitionState = 'TS21',
    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_CH2CH3;R_O] for rate rule [R_ROR;R1_doublebond;R2_doublebond_CH2CH3;R_O_C]
Euclidian distance = 2.0
family: ketoenol"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['[CH2]COC(CC)C([CH2])=O(6580)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1290.48,'s^-1'), n=2.90375, Ea=(139.674,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond;R_O_H]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction23',
    reactants = ['CH2(19)', '[CH2]O[C](CC)C(=C)O(5968)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/O;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction24',
    reactants = ['CH2(19)', '[CH2]COC(=[C]O)CC(6581)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction25',
    reactants = ['H(3)', '[CH2]COC(=CC)C(=C)O(6582)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(25.3411,'m^3/(mol*s)'), n=1.79231, Ea=(0.501101,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-OneDe;HJ] for rate rule [Cds-CsH_Cds-CdOs;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction26',
    reactants = ['C2H4(T)(94)', 'C=C(O)C(=O)CC(4626)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.278e+07,'cm^3/(mol*s)'), n=2.09, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-CdCs;YJ] for rate rule [Od_CO-CdCs;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CH3(17)', '[CH2]COC(=C)C(=C)O(6583)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(0.0251059,'m^3/(mol*s)'), n=2.34905, Ea=(11.5788,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-OneDe;CsJ-HHH] for rate rule [Cds-HH_Cds-CdOs;CsJ-HHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction28',
    reactants = ['[CH2]COC([CH]C)C(=C)O(6584)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1.41e+08,'s^-1'), n=1.52, Ea=(161.502,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH2][CH]OC(CC)C(=C)O(6585)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(2.3012e-19,'s^-1'), n=9.03667, Ea=(64.9775,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;Y_rad_out;Cs_H_out_OneDe] for rate rule [R3H_SS_O;Y_rad_out;Cs_H_out_Cd]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2]COC(C[CH2])C(=C)O(6586)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(5.14e-16,'s^-1'), n=8.15, Ea=(68.6594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_2H;Cs_H_out_OneDe] for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_Cd]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH]=C(O)C(CC)OC[CH2](6587)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(6.04e+10,'s^-1'), n=0.59, Ea=(135.98,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;Cs_H_out_NonDe] for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[CH]=C(O)[C](CC)OCC(6588)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS32',
    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 [R6HJ_2;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['CC[C]1OCCC[C]1O(6560)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(1.46e+06,'s^-1'), n=1.02, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R6_linear;doublebond_intra_secNd_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction34',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['C=COC(CC)C(=C)O(6589)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(1.4874e+09,'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
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction35',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['C=C(O)C(=CC)OCC(6590)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(2.14e+09,'s^-1'), n=0.137, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_De] for rate rule [R5radEndo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction36',
    reactants = ['[CH2]COC([CH2])(C)C(=C)O(6591)'],
    products = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 2 used for cCs(-R!HR!H)CJ;CsJ-HH;CH3
Exact match found for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;CH3]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction37',
    reactants = ['[CH2]CO[C](CC)C(=C)O(6316)'],
    products = ['C=C(O)C1(CC)CCO1(6320)'],
    transitionState = 'TS37',
    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;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_OneDe/Cs;Cpri_rad_out_2H]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

network(
    label = '1351',
    isomers = [
        '[CH2]CO[C](CC)C(=C)O(6316)',
    ],
    reactants = [
        ('C2H4(21)', 'C=C(O)C(=O)CC(4626)'),
        ('C2H4(21)', '[CH2]C(O)=C([O])CC(4557)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '1351',
    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,
)

