species(
    label = 'C=C(O)C([O])(CC)C[CH]CC(6337)',
    structure = SMILES('C=C(O)C([O])(CC)C[CH]CC'),
    E0 = (-124.267,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        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 = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.7804,0.124386,-0.000107309,5.05006e-08,-9.83902e-12,-14735.6,47.4351], Tmin=(100,'K'), Tmax=(1210.19,'K')), NASAPolynomial(coeffs=[18.6897,0.0567269,-2.34469e-05,4.30284e-09,-2.95513e-13,-19690.1,-55.2267], Tmin=(1210.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-124.267,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=CC(C)2OJ) + radical(RCCJCC)"""),
)

species(
    label = 'butene1(127)',
    structure = SMILES('C=CCC'),
    E0 = (-16.4325,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,252.555],'cm^-1')),
        HinderedRotor(inertia=(0.178654,'amu*angstrom^2'), symmetry=1, barrier=(7.72883,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.185589,'amu*angstrom^2'), symmetry=1, barrier=(7.72103,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.1063,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2968.28,'J/mol'), sigma=(5.176,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.58773,0.0232778,1.93412e-05,-3.55496e-08,1.36906e-11,-1918.73,14.5751], Tmin=(100,'K'), Tmax=(1007.28,'K')), NASAPolynomial(coeffs=[7.20517,0.0236362,-9.0315e-06,1.65393e-09,-1.16019e-13,-3797.34,-12.4426], Tmin=(1007.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-16.4325,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), label="""butene1""", comment="""Thermo library: DFT_QCI_thermo"""),
)

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]C1(O)OC1(CC)C[CH]CC(7359)',
    structure = SMILES('[CH2]C1(O)OC1(CC)C[CH]CC'),
    E0 = (-78.0649,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.73086,0.14554,-0.000142471,7.24895e-08,-1.42053e-11,-9089.79,47.3613], Tmin=(100,'K'), Tmax=(1385.35,'K')), NASAPolynomial(coeffs=[29.8766,0.0351354,-8.45532e-06,1.03268e-09,-5.32775e-14,-17118.6,-121.1], Tmin=(1385.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-78.0649,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CJC(O)2C) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]C1(O)C(CC)CC1([O])CC(6995)',
    structure = SMILES('[CH2]C1(O)C(CC)CC1([O])CC'),
    E0 = (-54.0457,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.48196,0.125965,-9.37403e-05,2.90062e-08,-1.33114e-12,-6252.68,42.148], Tmin=(100,'K'), Tmax=(1080.09,'K')), NASAPolynomial(coeffs=[25.4387,0.0470211,-1.80695e-05,3.26378e-09,-2.25105e-13,-13710.6,-101.308], Tmin=(1080.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-54.0457,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(631.9,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclobutane) + radical(CC(C)2OJ) + radical(CJC(C)2O)"""),
)

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

species(
    label = 'C=C(O)C([O])(C=CCC)CC(7360)',
    structure = SMILES('C=C(O)C([O])(C=CCC)CC'),
    E0 = (-208.26,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,180,180,180,180,1008.49,1204.78,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.160451,'amu*angstrom^2'), symmetry=1, barrier=(3.68908,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160451,'amu*angstrom^2'), symmetry=1, barrier=(3.68908,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160451,'amu*angstrom^2'), symmetry=1, barrier=(3.68908,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160451,'amu*angstrom^2'), symmetry=1, barrier=(3.68908,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160451,'amu*angstrom^2'), symmetry=1, barrier=(3.68908,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160451,'amu*angstrom^2'), symmetry=1, barrier=(3.68908,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160451,'amu*angstrom^2'), symmetry=1, barrier=(3.68908,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (155.214,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.09201,0.117178,-8.53314e-05,2.76369e-08,-2.5061e-12,-24814.5,45.9402], Tmin=(100,'K'), Tmax=(1180.75,'K')), NASAPolynomial(coeffs=[24.5809,0.0456679,-1.84325e-05,3.38507e-09,-2.33868e-13,-32427.3,-92.7372], Tmin=(1180.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-208.26,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(602.799,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(C=CC(C)2OJ)"""),
)

species(
    label = 'C=C(O)C([O])(CC)CC=CC(7361)',
    structure = SMILES('C=C(O)C([O])(CC)CC=CC'),
    E0 = (-203.189,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,180,180,180,180,1059.78,1158.11,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.161802,'amu*angstrom^2'), symmetry=1, barrier=(3.72014,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161802,'amu*angstrom^2'), symmetry=1, barrier=(3.72014,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161802,'amu*angstrom^2'), symmetry=1, barrier=(3.72014,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161802,'amu*angstrom^2'), symmetry=1, barrier=(3.72014,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161802,'amu*angstrom^2'), symmetry=1, barrier=(3.72014,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161802,'amu*angstrom^2'), symmetry=1, barrier=(3.72014,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161802,'amu*angstrom^2'), symmetry=1, barrier=(3.72014,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (155.214,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.36799,0.124285,-0.000105359,4.61539e-08,-8.07223e-12,-24195.6,47.0272], Tmin=(100,'K'), Tmax=(1374.65,'K')), NASAPolynomial(coeffs=[25.788,0.0423554,-1.59584e-05,2.79684e-09,-1.87079e-13,-31936.4,-97.768], Tmin=(1374.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-203.189,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(602.799,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(C=CC(C)2OJ)"""),
)

species(
    label = 'C2H5(29)',
    structure = SMILES('C[CH2]'),
    E0 = (107.874,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1190.6,1642.82,1642.96,3622.23,3622.39],'cm^-1')),
        HinderedRotor(inertia=(0.866817,'amu*angstrom^2'), symmetry=1, barrier=(19.9298,'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: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=C(O)C(=O)C[CH]CC(7362)',
    structure = SMILES('C=C(O)C(=O)C[CH]CC'),
    E0 = (-206.126,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,200,800,1200,1600],'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=[-0.359078,0.0952125,-8.671e-05,4.20143e-08,-8.35434e-12,-24633.8,34.0412], Tmin=(100,'K'), Tmax=(1190.96,'K')), NASAPolynomial(coeffs=[15.9808,0.0403321,-1.7588e-05,3.32122e-09,-2.31988e-13,-28525.8,-47.6446], Tmin=(1190.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-206.126,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsHH) + radical(CCJCC=O)"""),
)

species(
    label = '[CH2][CH]CC(130)',
    structure = SMILES('[CH2][CH]CC'),
    E0 = (255.669,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,2031.24],'cm^-1')),
        HinderedRotor(inertia=(0.244974,'amu*angstrom^2'), symmetry=1, barrier=(5.63244,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00192352,'amu*angstrom^2'), symmetry=1, barrier=(5.63177,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.244928,'amu*angstrom^2'), symmetry=1, barrier=(5.63137,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.1063,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.98997,0.0287412,-9.51469e-06,4.19232e-10,1.90526e-13,30780.1,16.8971], Tmin=(100,'K'), Tmax=(2154.56,'K')), NASAPolynomial(coeffs=[12.4231,0.0182241,-7.06316e-06,1.16769e-09,-7.11818e-14,25091.4,-39.6212], Tmin=(2154.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(255.669,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(RCCJC) + radical(RCCJ)"""),
)

species(
    label = 'CH2COH(99)',
    structure = SMILES('C=[C]O'),
    E0 = (103.269,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1277.5,1000,1685,370],'cm^-1')),
        HinderedRotor(inertia=(0.989114,'amu*angstrom^2'), symmetry=1, barrier=(22.7417,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (43.0446,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.1624,0.0134245,5.56346e-06,-1.95511e-08,9.36369e-12,12455.2,10.1544], Tmin=(100,'K'), Tmax=(925.618,'K')), NASAPolynomial(coeffs=[8.19875,0.00453462,-8.93448e-07,1.26083e-10,-9.46513e-15,10971.3,-16.733], Tmin=(925.618,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(103.269,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CH2COH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CC[CH]CC(=O)CC(7363)',
    structure = SMILES('CC[CH]CC(=O)CC'),
    E0 = (-131.269,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,375,552.5,462.5,1710,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3025,407.5,1350,352.5,200,800,1200,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (113.178,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.573799,0.0819481,-6.55785e-05,3.35139e-08,-8.09675e-12,-15670.3,31.6207], Tmin=(100,'K'), Tmax=(919.14,'K')), NASAPolynomial(coeffs=[6.0991,0.0579029,-2.63382e-05,5.05272e-09,-3.55609e-13,-16686,5.43015], Tmin=(919.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-131.269,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CCJCC=O)"""),
)

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 = 'C=CCC([O])(CC)C(=C)O(6973)',
    structure = SMILES('C=CCC([O])(CC)C(=C)O'),
    E0 = (-167.163,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,180,180,180,180,1035.82,1177.78,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.161961,'amu*angstrom^2'), symmetry=1, barrier=(3.72379,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161961,'amu*angstrom^2'), symmetry=1, barrier=(3.72379,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161961,'amu*angstrom^2'), symmetry=1, barrier=(3.72379,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161961,'amu*angstrom^2'), symmetry=1, barrier=(3.72379,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161961,'amu*angstrom^2'), symmetry=1, barrier=(3.72379,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161961,'amu*angstrom^2'), symmetry=1, barrier=(3.72379,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (141.188,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.47803,0.10604,-7.64759e-05,1.85024e-08,1.89866e-12,-19895.3,42.0146], Tmin=(100,'K'), Tmax=(1029.45,'K')), NASAPolynomial(coeffs=[22.9602,0.0370836,-1.3884e-05,2.50202e-09,-1.73739e-13,-26304.6,-83.2865], Tmin=(1029.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-167.163,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CC(C)2OJ)"""),
)

species(
    label = 'C=C(O)C([O])([CH]CCC)CC(7161)',
    structure = SMILES('C=C(O)C([O])([CH]CCC)CC'),
    E0 = (-118.824,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        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 = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.70943,0.128694,-0.000108546,4.71945e-08,-8.16164e-12,-14033.8,50.7187], Tmin=(100,'K'), Tmax=(1394.56,'K')), NASAPolynomial(coeffs=[27.4995,0.042047,-1.53478e-05,2.64162e-09,-1.74784e-13,-22459.5,-105.069], Tmin=(1394.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-118.824,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CCJCO) + radical(C=CC(C)2OJ)"""),
)

species(
    label = 'C=C(O)C([O])(CC)CC[CH]C(7364)',
    structure = SMILES('C=C(O)C([O])(CC)CC[CH]C'),
    E0 = (-124.279,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.97126,0.125734,-0.000108554,5.05605e-08,-9.65533e-12,-14727.8,48.2908], Tmin=(100,'K'), Tmax=(1241.76,'K')), NASAPolynomial(coeffs=[20.3479,0.0538391,-2.17075e-05,3.93534e-09,-2.68457e-13,-20270.8,-64.2191], Tmin=(1241.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-124.279,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=CC(C)2OJ) + radical(RCCJC)"""),
)

species(
    label = 'C=C(O)C(O)([CH]C)C[CH]CC(7365)',
    structure = SMILES('C=C(O)C(O)([CH]C)C[CH]CC'),
    E0 = (-153.468,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,3580,3650,1210,1345,900,1100,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,180,180,180,180,1101.23,1115.8,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.16155,'amu*angstrom^2'), symmetry=1, barrier=(3.71435,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.16155,'amu*angstrom^2'), symmetry=1, barrier=(3.71435,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.16155,'amu*angstrom^2'), symmetry=1, barrier=(3.71435,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.16155,'amu*angstrom^2'), symmetry=1, barrier=(3.71435,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.16155,'amu*angstrom^2'), symmetry=1, barrier=(3.71435,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.16155,'amu*angstrom^2'), symmetry=1, barrier=(3.71435,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.16155,'amu*angstrom^2'), symmetry=1, barrier=(3.71435,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.16155,'amu*angstrom^2'), symmetry=1, barrier=(3.71435,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.16155,'amu*angstrom^2'), symmetry=1, barrier=(3.71435,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.38305,0.130367,-0.000119045,5.78322e-08,-1.12897e-11,-18219.7,50.8804], Tmin=(100,'K'), Tmax=(1234.77,'K')), NASAPolynomial(coeffs=[23.3787,0.0469132,-1.76656e-05,3.09646e-09,-2.07599e-13,-24581.7,-78.838], Tmin=(1234.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-153.468,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(RCCJCC) + radical(CCJCO)"""),
)

species(
    label = 'C=C(O)C(O)([CH][CH]CC)CC(7366)',
    structure = SMILES('C=C(O)C(O)([CH][CH]CC)CC'),
    E0 = (-153.468,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.38305,0.130367,-0.000119045,5.78322e-08,-1.12897e-11,-18219.7,50.8804], Tmin=(100,'K'), Tmax=(1234.77,'K')), NASAPolynomial(coeffs=[23.3787,0.0469132,-1.76656e-05,3.09646e-09,-2.07599e-13,-24581.7,-78.838], Tmin=(1234.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-153.468,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CCJCO) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]CCCC([O])(CC)C(=C)O(7367)',
    structure = SMILES('[CH2]CCCC([O])(CC)C(=C)O'),
    E0 = (-113.479,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3000,3100,440,815,1455,1000,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        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 = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.48676,0.130345,-0.000113394,5.14994e-08,-9.39132e-12,-13404.6,49.1971], Tmin=(100,'K'), Tmax=(1315.46,'K')), NASAPolynomial(coeffs=[24.9809,0.0468226,-1.81555e-05,3.23323e-09,-2.18497e-13,-20631.2,-90.8499], Tmin=(1315.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-113.479,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(RCCJ) + radical(C=CC(C)2OJ)"""),
)

species(
    label = 'C=C(O)C([O])([CH]C)CCCC(7368)',
    structure = SMILES('C=C(O)C([O])([CH]C)CCCC'),
    E0 = (-118.824,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        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 = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.70943,0.128694,-0.000108546,4.71945e-08,-8.16164e-12,-14033.8,50.7187], Tmin=(100,'K'), Tmax=(1394.56,'K')), NASAPolynomial(coeffs=[27.4995,0.042047,-1.53478e-05,2.64162e-09,-1.74784e-13,-22459.5,-105.069], Tmin=(1394.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-118.824,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CCJCO) + radical(C=CC(C)2OJ)"""),
)

species(
    label = '[CH2]CC(O)(C[CH]CC)C(=C)O(7369)',
    structure = SMILES('[CH2]CC(O)(C[CH]CC)C(=C)O'),
    E0 = (-148.124,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3580,3650,1210,1345,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,180,180,180,180,1081.97,1136.37,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.160937,'amu*angstrom^2'), symmetry=1, barrier=(3.70027,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160937,'amu*angstrom^2'), symmetry=1, barrier=(3.70027,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160937,'amu*angstrom^2'), symmetry=1, barrier=(3.70027,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160937,'amu*angstrom^2'), symmetry=1, barrier=(3.70027,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160937,'amu*angstrom^2'), symmetry=1, barrier=(3.70027,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160937,'amu*angstrom^2'), symmetry=1, barrier=(3.70027,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160937,'amu*angstrom^2'), symmetry=1, barrier=(3.70027,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160937,'amu*angstrom^2'), symmetry=1, barrier=(3.70027,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160937,'amu*angstrom^2'), symmetry=1, barrier=(3.70027,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.27587,0.133202,-0.000127301,6.56845e-08,-1.3723e-11,-17585.1,49.7862], Tmin=(100,'K'), Tmax=(1151.55,'K')), NASAPolynomial(coeffs=[21.4251,0.0508744,-2.00617e-05,3.60064e-09,-2.44657e-13,-23043.7,-67.9019], Tmin=(1151.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-148.124,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(RCCJ) + radical(RCCJCC)"""),
)

species(
    label = 'C=C([O])C(O)(CC)C[CH]CC(7370)',
    structure = SMILES('C=C([O])C(O)(CC)C[CH]CC'),
    E0 = (-215.565,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.76791,0.126346,-0.000116714,6.04738e-08,-1.29991e-11,-25718.3,47.681], Tmin=(100,'K'), Tmax=(1105.48,'K')), NASAPolynomial(coeffs=[17.206,0.0576905,-2.35551e-05,4.29266e-09,-2.93754e-13,-29913.3,-45.7594], Tmin=(1105.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-215.565,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(RCCJCC)"""),
)

species(
    label = '[CH]=C(O)C(O)(CC)C[CH]CC(7371)',
    structure = SMILES('[CH]=C(O)C(O)(CC)C[CH]CC'),
    E0 = (-106.274,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3025,407.5,1350,352.5,3580,3650,1210,1345,900,1100,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,180,180,180,548.639,595.327,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.158592,'amu*angstrom^2'), symmetry=1, barrier=(3.64633,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158592,'amu*angstrom^2'), symmetry=1, barrier=(3.64633,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158592,'amu*angstrom^2'), symmetry=1, barrier=(3.64633,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158592,'amu*angstrom^2'), symmetry=1, barrier=(3.64633,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158592,'amu*angstrom^2'), symmetry=1, barrier=(3.64633,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158592,'amu*angstrom^2'), symmetry=1, barrier=(3.64633,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158592,'amu*angstrom^2'), symmetry=1, barrier=(3.64633,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158592,'amu*angstrom^2'), symmetry=1, barrier=(3.64633,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158592,'amu*angstrom^2'), symmetry=1, barrier=(3.64633,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.37735,0.135874,-0.000133088,7.02818e-08,-1.49881e-11,-12548.4,48.7676], Tmin=(100,'K'), Tmax=(1131.05,'K')), NASAPolynomial(coeffs=[21.7532,0.0505345,-1.99096e-05,3.57115e-09,-2.42601e-13,-18006.9,-70.6197], Tmin=(1131.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-106.274,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(Cds_P) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]CC([O])(CCCC)C(=C)O(7372)',
    structure = SMILES('[CH2]CC([O])(CCCC)C(=C)O'),
    E0 = (-113.479,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3000,3100,440,815,1455,1000,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        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 = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.48676,0.130345,-0.000113394,5.14994e-08,-9.39132e-12,-13404.6,49.1971], Tmin=(100,'K'), Tmax=(1315.46,'K')), NASAPolynomial(coeffs=[24.9809,0.0468226,-1.81555e-05,3.23323e-09,-2.18497e-13,-20631.2,-90.8499], Tmin=(1315.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-113.479,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=CC(C)2OJ) + radical(RCCJ)"""),
)

species(
    label = 'C=C([O])C([O])(CC)CCCC(7373)',
    structure = SMILES('C=C([O])C([O])(CC)CCCC'),
    E0 = (-180.921,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.91085,0.122796,-0.000100822,4.42175e-08,-7.95688e-12,-21541.1,46.8401], Tmin=(100,'K'), Tmax=(1310.19,'K')), NASAPolynomial(coeffs=[20.7516,0.053608,-2.16114e-05,3.91297e-09,-2.66362e-13,-27479.6,-68.6163], Tmin=(1310.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-180.921,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(627.743,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CC(C)2OJ)"""),
)

species(
    label = '[CH]=C(O)C([O])(CC)CCCC(7374)',
    structure = SMILES('[CH]=C(O)C([O])(CC)CCCC'),
    E0 = (-71.6294,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,350,440,435,1725,3120,650,792.5,1650,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,180,180,180,180,1061.48,1155.18,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.161093,'amu*angstrom^2'), symmetry=1, barrier=(3.70385,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161093,'amu*angstrom^2'), symmetry=1, barrier=(3.70385,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161093,'amu*angstrom^2'), symmetry=1, barrier=(3.70385,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161093,'amu*angstrom^2'), symmetry=1, barrier=(3.70385,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161093,'amu*angstrom^2'), symmetry=1, barrier=(3.70385,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161093,'amu*angstrom^2'), symmetry=1, barrier=(3.70385,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161093,'amu*angstrom^2'), symmetry=1, barrier=(3.70385,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161093,'amu*angstrom^2'), symmetry=1, barrier=(3.70385,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.55877,0.132701,-0.000118215,5.50269e-08,-1.0272e-11,-8369.29,48.0706], Tmin=(100,'K'), Tmax=(1287.84,'K')), NASAPolynomial(coeffs=[25.0925,0.0468166,-1.81823e-05,3.24366e-09,-2.1961e-13,-15491.4,-92.3257], Tmin=(1287.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-71.6294,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=CC(C)2OJ) + radical(Cds_P)"""),
)

species(
    label = 'C=C(O)C(O)(CC)C[CH][CH]C(7375)',
    structure = SMILES('C=C(O)C(O)(CC)C[CH][CH]C'),
    E0 = (-158.924,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.90279,0.130112,-0.000127094,6.98887e-08,-1.58539e-11,-18901.7,49.402], Tmin=(100,'K'), Tmax=(1054.84,'K')), NASAPolynomial(coeffs=[17.3729,0.0570205,-2.31596e-05,4.20365e-09,-2.86904e-13,-22968.4,-44.6218], Tmin=(1054.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-158.924,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(RCCJCC) + radical(RCCJC)"""),
)

species(
    label = '[CH2]C[CH]CC(O)(CC)C(=C)O(7376)',
    structure = SMILES('[CH2]C[CH]CC(O)(CC)C(=C)O'),
    E0 = (-148.124,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.27587,0.133202,-0.000127301,6.56845e-08,-1.3723e-11,-17585.1,49.7862], Tmin=(100,'K'), Tmax=(1151.55,'K')), NASAPolynomial(coeffs=[21.4251,0.0508744,-2.00617e-05,3.60064e-09,-2.44657e-13,-23043.7,-67.9019], Tmin=(1151.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-148.124,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(RCCJ) + radical(RCCJCC)"""),
)

species(
    label = 'CC[CH]CC1(CC)OC[C]1O(7377)',
    structure = SMILES('CC[CH]CC1(CC)OC[C]1O'),
    E0 = (-71.0118,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.77121,0.125064,-0.000118096,6.63825e-08,-1.55513e-11,-8331.36,43.4236], Tmin=(100,'K'), Tmax=(1022.95,'K')), NASAPolynomial(coeffs=[14.9903,0.0595244,-2.19943e-05,3.75422e-09,-2.46002e-13,-11760.7,-37.8219], Tmin=(1022.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-71.0118,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(627.743,'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-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(RCCJCC) + radical(C2CsJOH)"""),
)

species(
    label = 'CCC1C[C](O)C([O])(CC)C1(7115)',
    structure = SMILES('CCC1C[C](O)C([O])(CC)C1'),
    E0 = (-153.217,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.68072,0.107667,-5.31452e-05,-5.63225e-09,9.32645e-12,-18208.3,41.9741], Tmin=(100,'K'), Tmax=(1040.45,'K')), NASAPolynomial(coeffs=[21.6036,0.0513145,-1.97151e-05,3.58305e-09,-2.48934e-13,-24848.6,-79.9091], Tmin=(1040.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-153.217,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(636.057,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclopentane) + radical(C2CsJOH) + radical(CC(C)2OJ)"""),
)

species(
    label = 'C=C(O)C(O)(C=CCC)CC(7378)',
    structure = SMILES('C=C(O)C(O)(C=CCC)CC'),
    E0 = (-437.363,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.35161,0.122225,-8.51286e-05,1.91706e-08,2.37934e-12,-52358.9,45.6463], Tmin=(100,'K'), Tmax=(1052.97,'K')), NASAPolynomial(coeffs=[25.9401,0.0446545,-1.72239e-05,3.148e-09,-2.19747e-13,-59974.7,-100.177], Tmin=(1052.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-437.363,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C(O)C(O)(CC)CC=CC(7379)',
    structure = SMILES('C=C(O)C(O)(CC)CC=CC'),
    E0 = (-432.291,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.52962,0.128212,-0.000101425,3.31463e-08,-1.38354e-12,-51744.1,46.3798], Tmin=(100,'K'), Tmax=(1023.32,'K')), NASAPolynomial(coeffs=[26.0951,0.0430154,-1.56696e-05,2.7695e-09,-1.89897e-13,-59000.2,-99.2067], Tmin=(1023.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-432.291,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + 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 = 'C=C(O)C(C)([O])C[CH]CC(7380)',
    structure = SMILES('C=C(O)C(C)([O])C[CH]CC'),
    E0 = (-100.487,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,180,180,180,180,1060.86,1159.54,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.161867,'amu*angstrom^2'), symmetry=1, barrier=(3.72164,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161867,'amu*angstrom^2'), symmetry=1, barrier=(3.72164,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161867,'amu*angstrom^2'), symmetry=1, barrier=(3.72164,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161867,'amu*angstrom^2'), symmetry=1, barrier=(3.72164,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161867,'amu*angstrom^2'), symmetry=1, barrier=(3.72164,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161867,'amu*angstrom^2'), symmetry=1, barrier=(3.72164,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161867,'amu*angstrom^2'), symmetry=1, barrier=(3.72164,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (142.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.18152,0.110153,-9.53292e-05,4.47672e-08,-8.65361e-12,-11896.1,43.0406], Tmin=(100,'K'), Tmax=(1224.37,'K')), NASAPolynomial(coeffs=[17.7148,0.0484199,-1.96994e-05,3.58736e-09,-2.45342e-13,-16523.4,-51.9487], Tmin=(1224.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-100.487,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(552.912,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=CC(C)2OJ) + radical(RCCJCC)"""),
)

species(
    label = 'C=C(O)C([O])(CC)C[CH]C(6359)',
    structure = SMILES('C=C(O)C([O])(CC)C[CH]C'),
    E0 = (-100.499,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,180,180,180,180,1025.12,1193.47,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.160955,'amu*angstrom^2'), symmetry=1, barrier=(3.70068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160955,'amu*angstrom^2'), symmetry=1, barrier=(3.70068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160955,'amu*angstrom^2'), symmetry=1, barrier=(3.70068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160955,'amu*angstrom^2'), symmetry=1, barrier=(3.70068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160955,'amu*angstrom^2'), symmetry=1, barrier=(3.70068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160955,'amu*angstrom^2'), symmetry=1, barrier=(3.70068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160955,'amu*angstrom^2'), symmetry=1, barrier=(3.70068,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (142.196,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4667.54,'J/mol'), sigma=(7.97399,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=729.06 K, Pc=20.89 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.37847,0.111562,-9.67436e-05,4.49979e-08,-8.52632e-12,-11888.1,43.919], Tmin=(100,'K'), Tmax=(1257.13,'K')), NASAPolynomial(coeffs=[19.371,0.0455405,-1.79667e-05,3.2218e-09,-2.18469e-13,-17105,-60.9332], Tmin=(1257.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-100.499,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(552.912,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(RCCJC) + radical(C=CC(C)2OJ)"""),
)

species(
    label = '[CH2]C(CC)C([O])(CC)C(=C)O(6341)',
    structure = SMILES('[CH2]C(CC)C([O])(CC)C(=C)O'),
    E0 = (-115.99,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,180,180,180,180,906.878,1304.46,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.157678,'amu*angstrom^2'), symmetry=1, barrier=(3.62533,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157678,'amu*angstrom^2'), symmetry=1, barrier=(3.62533,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157678,'amu*angstrom^2'), symmetry=1, barrier=(3.62533,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157678,'amu*angstrom^2'), symmetry=1, barrier=(3.62533,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157678,'amu*angstrom^2'), symmetry=1, barrier=(3.62533,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157678,'amu*angstrom^2'), symmetry=1, barrier=(3.62533,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157678,'amu*angstrom^2'), symmetry=1, barrier=(3.62533,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157678,'amu*angstrom^2'), symmetry=1, barrier=(3.62533,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4823.33,'J/mol'), sigma=(8.31521,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=753.39 K, Pc=19.04 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.78578,0.132175,-0.000117069,5.43523e-08,-1.00362e-11,-13691.8,49.9885], Tmin=(100,'K'), Tmax=(1312.63,'K')), NASAPolynomial(coeffs=[26.5201,0.0428707,-1.5017e-05,2.52182e-09,-1.64734e-13,-21385.4,-99.3679], Tmin=(1312.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-115.99,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=CC(C)2OJ) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C(C)CC([O])(CC)C(=C)O(7381)',
    structure = SMILES('[CH2]C(C)CC([O])(CC)C(=C)O'),
    E0 = (-119.338,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,180,180,180,180,906.878,1304.46,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.157678,'amu*angstrom^2'), symmetry=1, barrier=(3.62533,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157678,'amu*angstrom^2'), symmetry=1, barrier=(3.62533,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157678,'amu*angstrom^2'), symmetry=1, barrier=(3.62533,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157678,'amu*angstrom^2'), symmetry=1, barrier=(3.62533,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157678,'amu*angstrom^2'), symmetry=1, barrier=(3.62533,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157678,'amu*angstrom^2'), symmetry=1, barrier=(3.62533,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157678,'amu*angstrom^2'), symmetry=1, barrier=(3.62533,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157678,'amu*angstrom^2'), symmetry=1, barrier=(3.62533,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.78578,0.132175,-0.000117069,5.43523e-08,-1.00362e-11,-14094.3,49.9885], Tmin=(100,'K'), Tmax=(1312.63,'K')), NASAPolynomial(coeffs=[26.5201,0.0428707,-1.5017e-05,2.52182e-09,-1.64734e-13,-21787.9,-99.3679], Tmin=(1312.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.338,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=CC(C)2OJ) + radical(Isobutyl)"""),
)

species(
    label = 'C=C(O)C1(CC)CC(CC)O1(6347)',
    structure = SMILES('C=C(O)C1(CC)CC(CC)O1'),
    E0 = (-376.439,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.78343,0.103044,-1.21921e-05,-7.43253e-08,4.22409e-11,-45044.4,40.0408], Tmin=(100,'K'), Tmax=(908.612,'K')), NASAPolynomial(coeffs=[28.1343,0.0360043,-8.27758e-06,1.13327e-09,-7.34184e-14,-53150.6,-116.117], Tmin=(908.612,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-376.439,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(631.9,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Oxetane)"""),
)

species(
    label = 'C=[C]C(CC)(C[CH]CC)OO(7382)',
    structure = SMILES('C=[C]C(CC)(C[CH]CC)OO'),
    E0 = (170.535,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3025,407.5,1350,352.5,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,180,180,180,180,795.689,1425.48,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.155564,'amu*angstrom^2'), symmetry=1, barrier=(3.57673,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155564,'amu*angstrom^2'), symmetry=1, barrier=(3.57673,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155564,'amu*angstrom^2'), symmetry=1, barrier=(3.57673,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155564,'amu*angstrom^2'), symmetry=1, barrier=(3.57673,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155564,'amu*angstrom^2'), symmetry=1, barrier=(3.57673,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155564,'amu*angstrom^2'), symmetry=1, barrier=(3.57673,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155564,'amu*angstrom^2'), symmetry=1, barrier=(3.57673,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155564,'amu*angstrom^2'), symmetry=1, barrier=(3.57673,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155564,'amu*angstrom^2'), symmetry=1, barrier=(3.57673,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.54228,0.129277,-0.000127773,7.529e-08,-1.90834e-11,20704,46.5702], Tmin=(100,'K'), Tmax=(929.085,'K')), NASAPolynomial(coeffs=[12.3702,0.0693803,-3.10715e-05,5.90299e-09,-4.12854e-13,18118.8,-19.5262], Tmin=(929.085,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(170.535,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(RCCJCC)"""),
)

species(
    label = 'CC[CH]CC([O])(CC)C(C)=O(7383)',
    structure = SMILES('CC[CH]CC([O])(CC)C(C)=O'),
    E0 = (-120.663,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (156.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.311865,0.111914,-5.49421e-05,-9.05072e-08,1.12872e-10,-14374.5,42.7398], Tmin=(100,'K'), Tmax=(490.784,'K')), NASAPolynomial(coeffs=[7.95536,0.0747746,-3.38566e-05,6.39821e-09,-4.43213e-13,-15550.2,5.02907], Tmin=(490.784,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-120.663,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(RCCJCC) + radical(CC(C)(C=O)OJ)"""),
)

species(
    label = 'O(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, 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=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C=C(O)[C](CC)C[CH]CC(7384)',
    structure = SMILES('[CH2]C(O)=C(CC)C[CH]CC'),
    E0 = (-22.992,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,325,375,415,465,420,450,1700,1750,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,200,800,1200,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (140.223,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.54924,0.116868,-9.94628e-05,4.63101e-08,-8.88598e-12,-2561.27,43.271], Tmin=(100,'K'), Tmax=(1233.59,'K')), NASAPolynomial(coeffs=[18.4471,0.0520292,-2.06211e-05,3.70196e-09,-2.51038e-13,-7494.74,-57.3975], Tmin=(1233.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-22.992,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(598.642,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + radical(RCCJCC) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH]CC(144)',
    structure = SMILES('[CH]CC'),
    E0 = (328.221,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,328.86,330.153,2894.73],'cm^-1')),
        HinderedRotor(inertia=(0.00155435,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00154734,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.00371,0.0161454,1.44268e-05,-2.62511e-08,1.01943e-11,39516.8,12.6846], Tmin=(100,'K'), Tmax=(1003.27,'K')), NASAPolynomial(coeffs=[6.63826,0.0156478,-5.75067e-06,1.05874e-09,-7.51289e-14,38083.3,-8.37163], Tmin=(1003.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.221,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet)"""),
)

species(
    label = '[CH2]C([O])(CC)C(=C)O(6187)',
    structure = SMILES('[CH2]C([O])(CC)C(=C)O'),
    E0 = (-33.9413,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,180,180,180,180,1600,1602.72,2893.45,3200],'cm^-1')),
        HinderedRotor(inertia=(0.149077,'amu*angstrom^2'), symmetry=1, barrier=(3.42758,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149077,'amu*angstrom^2'), symmetry=1, barrier=(3.42758,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149077,'amu*angstrom^2'), symmetry=1, barrier=(3.42758,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149077,'amu*angstrom^2'), symmetry=1, barrier=(3.42758,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149077,'amu*angstrom^2'), symmetry=1, barrier=(3.42758,'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=[-0.676536,0.0908249,-8.54045e-05,4.10682e-08,-7.75587e-12,-3903.68,35.0552], Tmin=(100,'K'), Tmax=(1293.32,'K')), NASAPolynomial(coeffs=[20.7584,0.0245293,-8.51315e-06,1.43237e-09,-9.40947e-14,-9448.05,-73.8692], Tmin=(1293.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-33.9413,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=CC(C)(O)CJ) + radical(C=CC(C)2OJ)"""),
)

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 = (-124.267,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-76.5841,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-54.0457,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (9.26424,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (14.3356,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-70.2193,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-70.5822,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (20.1579,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-124.267,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-7.90074,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (40.1685,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (34.7248,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-47.9058,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-48.9866,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (27.94,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-72.0882,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-64.4435,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-22.4596,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-61.9652,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-67.0368,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-95.2302,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-28.2241,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (-73.3898,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (-30.7548,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (70.7256,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (0.625153,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (-52.3024,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (-60.8671,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (-99.294,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (319.375,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (319.363,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (43.9448,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (75.4277,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (-115.983,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (277.646,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (79.9118,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (220.013,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (294.28,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    products = ['butene1(127)', '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 = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    products = ['[CH2]C1(O)OC1(CC)C[CH]CC(7359)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(8.52e+08,'s^-1'), n=0.89, Ea=(47.6831,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_2H_secNd;radadd_intra] for rate rule [R4_S_D;doublebond_intra_2H_secNd;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    products = ['[CH2]C1(O)C(CC)CC1([O])CC(6995)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(5.53628e+06,'s^-1'), n=1.28, Ea=(70.2215,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5_SS_D;doublebond_intra_2H;radadd_intra_csHNd] + [R5_SS_D;doublebond_intra_2H_secNd;radadd_intra_cs] for rate rule [R5_SS_D;doublebond_intra_2H_secNd;radadd_intra_csHNd]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic
Ea raised from 70.1 to 70.2 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C=C(O)C([O])(C=CCC)CC(7360)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(5.73208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2555 used for Cds-CsH_Cds-CsH;HJ
Exact match found for rate rule [Cds-CsH_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', 'C=C(O)C([O])(CC)CC=CC(7361)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(5.73208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2555 used for Cds-CsH_Cds-CsH;HJ
Exact match found for rate rule [Cds-CsH_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C2H5(29)', 'C=C(O)C(=O)C[CH]CC(7362)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(7.94e+10,'cm^3/(mol*s)'), n=0, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(333,'K'), Tmax=(363,'K'), comment="""Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-CdCs_O;CsJ-CsHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2][CH]CC(130)', 'C=C(O)C(=O)CC(4626)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(3.97e+07,'cm^3/(mol*s)'), n=1.88, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO-CdCs_O;YJ] for rate rule [CO-CdCs_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['CH2COH(99)', 'CC[CH]CC(=O)CC(7363)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(3.16e+10,'cm^3/(mol*s)'), n=0, Ea=(48.1578,'kJ/mol'), T0=(1,'K'), Tmin=(413,'K'), Tmax=(563,'K'), comment="""Estimated using template [CO-CsCs_O;CJ] for rate rule [CO-CsCs_O;CdsJ-O2s]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['butene1(127)', '[CH2]C(O)=C([O])CC(4557)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(0.0172287,'m^3/(mol*s)'), n=2.32603, Ea=(77.1083,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-CsH;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from 72.5 to 77.1 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction10',
    reactants = ['CH3(17)', 'C=CCC([O])(CC)C(=C)O(6973)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(0.105698,'m^3/(mol*s)'), n=2.13, Ea=(23.0748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C=C(O)C([O])([CH]CCC)CC(7161)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(6.76e+09,'s^-1'), n=0.88, Ea=(158.992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    products = ['C=C(O)C([O])(CC)CC[CH]C(7364)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(6.76e+09,'s^-1'), n=0.88, Ea=(158.992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 357 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C=C(O)C(O)([CH]C)C[CH]CC(7365)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(5.71,'s^-1'), n=3.021, Ea=(105.562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 319 used for R3H_SS_Cs;C_rad_out_H/NonDeC;O_H_out
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    products = ['C=C(O)C(O)([CH][CH]CC)CC(7366)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(223829,'s^-1'), n=2.27675, Ea=(75.2806,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;O_rad_out;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]CCCC([O])(CC)C(=C)O(7367)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.064e+06,'s^-1'), n=1.93, Ea=(141.419,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 108 used for R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C=C(O)C([O])([CH]C)CCCC(7368)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(0.00228,'s^-1'), n=3.95, Ea=(46.7353,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]CC(O)(C[CH]CC)C(=C)O(7369)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(8.6e-09,'s^-1'), n=5.55, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 340 used for R4H_SSS;C_rad_out_2H;O_H_out
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    products = ['C=C([O])C(O)(CC)C[CH]CC(7370)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1070.11,'s^-1'), n=2.50856, Ea=(101.808,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;Y_rad_out;O_H_out] + [R4H_SSS;O_rad_out;XH_out] + [R4H_SS(Cd)S;Y_rad_out;XH_out] for rate rule [R4H_SS(Cd)S;O_rad_out;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH]=C(O)C(O)(CC)C[CH]CC(7371)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(37100,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;XH_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]CC([O])(CCCC)C(=C)O(7372)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(262000,'s^-1'), n=1.62, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_CCC;C_rad_out_2H;Cs_H_out_H/NonDeC] for rate rule [R5H_CCC;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    products = ['C=C([O])C([O])(CC)CCCC(7373)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(0.0508,'s^-1'), n=3.24, Ea=(29.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5H_CCC;C_rad_out_H/NonDeC;XH_out] for rate rule [R5H_CCC(Cd);C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH]=C(O)C([O])(CC)CCCC(7374)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(366176,'s^-1'), n=1.54456, Ea=(43.4053,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5H_DSSS;Cd_rad_out_singleH;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 3.74165738677
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    products = ['C=C(O)C(O)(CC)C[CH][CH]C(7375)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.19599e+09,'s^-1'), n=0.63, Ea=(50.8774,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5HJ_3;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    products = ['[CH2]C[CH]CC(O)(CC)C(=C)O(7376)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(4.68e+09,'s^-1'), n=0, Ea=(93.5124,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6Hall;O_rad_out;Cs_H_out_2H] for rate rule [R6HJ_3;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2][CH]CC(130)', '[CH2]C(O)=C([O])CC(4557)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction26',
    reactants = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    products = ['CC[CH]CC1(CC)OC[C]1O(7377)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(3.21748e+08,'s^-1'), n=0.95, Ea=(124.892,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_secNd_2H;radadd_intra] for rate rule [R4_S_D;doublebond_intra_secNd_2H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction27',
    reactants = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    products = ['CCC1C[C](O)C([O])(CC)C1(7115)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(9.51884e+07,'s^-1'), n=0.875, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5_SS_D;doublebond_intra;radadd_intra_csHCs] + [R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_cs] for rate rule [R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csHCs]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction28',
    reactants = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    products = ['C=C(O)C(O)(C=CCC)CC(7378)'],
    transitionState = 'TS28',
    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;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction29',
    reactants = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    products = ['C=C(O)C(O)(CC)CC=CC(7379)'],
    transitionState = 'TS29',
    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 [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction30',
    reactants = ['CH2(S)(23)', 'C=C(O)C(C)([O])C[CH]CC(7380)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS30',
    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 = 'reaction31',
    reactants = ['CH2(S)(23)', 'C=C(O)C([O])(CC)C[CH]C(6359)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(215646,'m^3/(mol*s)'), n=0.444, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2]C(CC)C([O])(CC)C(=C)O(6341)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH2]C(C)CC([O])(CC)C(=C)O(7381)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(5.59192e+09,'s^-1'), n=1.025, Ea=(194.765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;CH3] for rate rule [cCs(-HC)CJ;CsJ-HH;CH3]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction34',
    reactants = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    products = ['C=C(O)C1(CC)CC(CC)O1(6347)'],
    transitionState = 'TS34',
    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 = 'reaction35',
    reactants = ['C=[C]C(CC)(C[CH]CC)OO(7382)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(3.01978e+11,'s^-1'), n=0, Ea=(107.111,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OOH_S;Y_rad_out] for rate rule [R2OOH_S;Cd_rad_out_double]
Euclidian distance = 2.0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction36',
    reactants = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    products = ['CC[CH]CC([O])(CC)C(C)=O(7383)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(205000,'s^-1'), n=2.37, Ea=(204.179,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond_CsC;R_O_H]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction37',
    reactants = ['O(4)', 'C=C(O)[C](CC)C[CH]CC(7384)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/Cs2;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction38',
    reactants = ['[CH]CC(144)', '[CH2]C([O])(CC)C(=C)O(6187)'],
    products = ['C=C(O)C([O])(CC)C[CH]CC(6337)'],
    transitionState = 'TS38',
    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/Cs;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '1374',
    isomers = [
        'C=C(O)C([O])(CC)C[CH]CC(6337)',
    ],
    reactants = [
        ('butene1(127)', 'C=C(O)C(=O)CC(4626)'),
        ('butene1(127)', '[CH2]C(O)=C([O])CC(4557)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '1374',
    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,
)

