species(
    label = 'C=C(O)C([O])(CC)C([O])CCC=O(18453)',
    structure = SMILES('C=C(O)C([O])(CC)C([O])CCC=O'),
    E0 = (-343.635,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2782.5,750,1395,475,1775,1000,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.73138,0.147508,-0.000150082,8.10103e-08,-1.7684e-11,-41086.7,52.4893], Tmin=(100,'K'), Tmax=(1102.29,'K')), NASAPolynomial(coeffs=[22.9248,0.0544063,-2.3389e-05,4.38609e-09,-3.05572e-13,-46742.8,-73.7857], Tmin=(1102.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-343.635,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(C=CC(C)2OJ)"""),
)

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 = 'O=CCCC=O(5767)',
    structure = SMILES('O=CCCC=O'),
    E0 = (-309.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2695,2870,700,800,1380,1410,450,500,1750,1800,900,1100,180],'cm^-1')),
        HinderedRotor(inertia=(0.18601,'amu*angstrom^2'), symmetry=1, barrier=(4.27673,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.186498,'amu*angstrom^2'), symmetry=1, barrier=(4.28796,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.186203,'amu*angstrom^2'), symmetry=1, barrier=(4.28117,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3653.08,'J/mol'), sigma=(5.8998,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=570.60 K, Pc=40.36 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.98042,0.0494518,-6.06096e-05,5.52155e-08,-2.1639e-11,-37204.9,20.2227], Tmin=(100,'K'), Tmax=(774.657,'K')), NASAPolynomial(coeffs=[2.99129,0.0355848,-1.7014e-05,3.28724e-09,-2.30123e-13,-37102,17.2786], Tmin=(774.657,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-309.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + group(Cds-OdCsH)"""),
)

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([O])CCC=O(19460)',
    structure = SMILES('[CH2]C1(O)OC1(CC)C([O])CCC=O'),
    E0 = (-297.432,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-4.58421,0.167673,-0.000182424,1.00036e-07,-2.10117e-11,-35445.7,52.0529], Tmin=(100,'K'), Tmax=(1265.02,'K')), NASAPolynomial(coeffs=[34.9859,0.0313941,-7.60075e-06,9.31159e-10,-4.82016e-14,-44564.3,-144.624], Tmin=(1265.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-297.432,'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(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + ring(Ethylene_oxide) + radical(CJC(O)2C) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C1(O)OC(CCC=O)C1([O])CC(19089)',
    structure = SMILES('[CH2]C1(O)OC(CCC=O)C1([O])CC'),
    E0 = (-310.281,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-4.64002,0.161848,-0.000167557,8.69649e-08,-1.71632e-11,-36983,51.671], Tmin=(100,'K'), Tmax=(1385.33,'K')), NASAPolynomial(coeffs=[35.6228,0.0290925,-5.94737e-06,5.95007e-10,-2.50608e-14,-46555.2,-149.982], Tmin=(1385.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-310.281,'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(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + ring(Oxetane) + radical(CC(C)2OJ) + radical(CJC(C)OC)"""),
)

species(
    label = 'C=C(O)C([O])(CC)C1CCC([O])O1(19461)',
    structure = SMILES('C=C(O)C([O])(CC)C1CCC([O])O1'),
    E0 = (-360.152,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.15529,0.117693,-6.17137e-05,-1.06242e-08,1.51599e-11,-43078.7,47.1088], Tmin=(100,'K'), Tmax=(955.796,'K')), NASAPolynomial(coeffs=[24.6326,0.0470099,-1.57936e-05,2.69024e-09,-1.82803e-13,-50091.6,-90.8141], Tmin=(955.796,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-360.152,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(636.057,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Tetrahydrofuran) + radical(CCOJ) + radical(C=CC(C)2OJ)"""),
)

species(
    label = 'C=C(O)C1(CC)OC([O])CCC1[O](19417)',
    structure = SMILES('C=C(O)C1(CC)OC([O])CCC1[O]'),
    E0 = (-380.714,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.288,0.117265,-4.80228e-05,-3.32097e-08,2.54261e-11,-45543.7,44.5391], Tmin=(100,'K'), Tmax=(935.084,'K')), NASAPolynomial(coeffs=[27.4652,0.0427159,-1.30159e-05,2.13313e-09,-1.44812e-13,-53413.2,-109.332], Tmin=(935.084,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-380.714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Oxane) + radical(CCOJ) + radical(CC(C)OJ)"""),
)

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-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])(CC)C(=O)CCC=O(19462)',
    structure = SMILES('C=C(O)C([O])(CC)C(=O)CCC=O'),
    E0 = (-485.165,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2782.5,750,1395,475,1775,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,375,552.5,462.5,1710,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (185.197,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.25071,0.172265,-0.000256227,2.12807e-07,-7.05403e-11,-58103,50.0034], Tmin=(100,'K'), Tmax=(823.976,'K')), NASAPolynomial(coeffs=[15.6387,0.0642434,-2.98673e-05,5.62173e-09,-3.84795e-13,-60661.8,-34.1077], Tmin=(823.976,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-485.165,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(598.642,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=CC(C)(C=O)OJ)"""),
)

species(
    label = '[O][CH]CCC=O(5764)',
    structure = SMILES('[O][CH]CCC=O'),
    E0 = (19.0721,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,180,180,2092.49],'cm^-1')),
        HinderedRotor(inertia=(0.166661,'amu*angstrom^2'), symmetry=1, barrier=(3.83187,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.164989,'amu*angstrom^2'), symmetry=1, barrier=(3.79342,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.166144,'amu*angstrom^2'), symmetry=1, barrier=(3.81999,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.56305,0.0641173,-0.000107371,1.07453e-07,-4.10375e-11,2371.43,23.494], Tmin=(100,'K'), Tmax=(845.992,'K')), NASAPolynomial(coeffs=[1.74033,0.0387928,-1.90537e-05,3.64333e-09,-2.50242e-13,3217.68,27.8472], Tmin=(845.992,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(19.0721,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(CCsJOH) + radical(CCOJ)"""),
)

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([O])CCC=O(19463)',
    structure = SMILES('C=C(O)C(=O)C([O])CCC=O'),
    E0 = (-414.976,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2782.5,750,1395,475,1775,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (157.144,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.891065,0.110377,-0.000117067,6.54895e-08,-1.48682e-11,-49736.2,41.0897], Tmin=(100,'K'), Tmax=(1057.93,'K')), NASAPolynomial(coeffs=[17.4077,0.0411901,-1.897e-05,3.67284e-09,-2.603e-13,-53608,-48.2219], Tmin=(1057.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-414.976,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=OCOJ)"""),
)

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 = 'CCC(=O)C([O])CCC=O(19464)',
    structure = SMILES('CCC(=O)C([O])CCC=O'),
    E0 = (-340.119,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2782.5,750,1395,475,1775,1000,375,552.5,462.5,1710,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (143.16,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.192755,0.0999633,-0.000106239,7.07789e-08,-2.06834e-11,-40762.8,39.5039], Tmin=(100,'K'), Tmax=(806.918,'K')), NASAPolynomial(coeffs=[8.42042,0.0572669,-2.68706e-05,5.20578e-09,-3.67591e-13,-42152.8,-0.201891], Tmin=(806.918,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-340.119,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(C=OCOJ)"""),
)

species(
    label = 'CH2CH2CHO(560)',
    structure = SMILES('[CH2]CC=O'),
    E0 = (11.2619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,2782.5,750,1395,475,1775,1000],'cm^-1')),
        HinderedRotor(inertia=(0.221237,'amu*angstrom^2'), symmetry=1, barrier=(5.08666,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.221178,'amu*angstrom^2'), symmetry=1, barrier=(5.08532,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.76345,0.0293577,-2.47892e-05,1.49239e-08,-4.38497e-12,1397.08,14.4322], Tmin=(100,'K'), Tmax=(767.858,'K')), NASAPolynomial(coeffs=[4.24224,0.0216537,-9.73869e-06,1.85596e-09,-1.3004e-13,1169.99,7.6886], Tmin=(767.858,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(11.2619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), label="""CH2CH2CHO""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C=C(O)C([O])(C=O)CC(6168)',
    structure = SMILES('C=C(O)C([O])(C=O)CC'),
    E0 = (-298.298,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,180,180,180,180,1600,1818.45,2694.67,3200],'cm^-1')),
        HinderedRotor(inertia=(0.159255,'amu*angstrom^2'), symmetry=1, barrier=(3.66158,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159255,'amu*angstrom^2'), symmetry=1, barrier=(3.66158,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159255,'amu*angstrom^2'), symmetry=1, barrier=(3.66158,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159255,'amu*angstrom^2'), symmetry=1, barrier=(3.66158,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.159255,'amu*angstrom^2'), symmetry=1, barrier=(3.66158,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (129.134,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.608054,0.10466,-0.000128562,8.50037e-08,-2.25179e-11,-35713.8,33.3289], Tmin=(100,'K'), Tmax=(920.683,'K')), NASAPolynomial(coeffs=[15.433,0.0349675,-1.50146e-05,2.78299e-09,-1.91503e-13,-38667.5,-42.7339], Tmin=(920.683,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-298.298,'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-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=CC(C)(C=O)OJ)"""),
)

species(
    label = 'C=C(O)C([O])(CC)[C](O)CCC=O(19465)',
    structure = SMILES('C=C(O)C([O])(CC)[C](O)CCC=O'),
    E0 = (-397.368,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.957,0.158971,-0.000187837,1.20649e-07,-3.13548e-11,-47546.8,52.9291], Tmin=(100,'K'), Tmax=(933.382,'K')), NASAPolynomial(coeffs=[20.5834,0.0580866,-2.57075e-05,4.84646e-09,-3.37202e-13,-51941.2,-59.0164], Tmin=(933.382,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-397.368,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=CC(C)2OJ) + radical(C2CsJOH)"""),
)

species(
    label = 'C=C(O)C(O)(CC)[C]([O])CCC=O(19466)',
    structure = SMILES('C=C(O)C(O)(CC)[C]([O])CCC=O'),
    E0 = (-396.109,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.29992,0.162853,-0.000191189,1.18624e-07,-2.93533e-11,-47379.9,52.746], Tmin=(100,'K'), Tmax=(985.222,'K')), NASAPolynomial(coeffs=[24.0949,0.0516315,-2.18568e-05,4.04419e-09,-2.7896e-13,-52778,-79.0105], Tmin=(985.222,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-396.109,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C2CsJOH) + radical(CC(C)OJ)"""),
)

species(
    label = 'C=C(O)C(O)([CH]C)C([O])CCC=O(19467)',
    structure = SMILES('C=C(O)C(O)([CH]C)C([O])CCC=O'),
    E0 = (-372.835,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3580,3650,1210,1345,900,1100,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.27594,0.152888,-0.000160067,8.6479e-08,-1.84827e-11,-44573.6,55.72], Tmin=(100,'K'), Tmax=(1140.2,'K')), NASAPolynomial(coeffs=[27.596,0.0445847,-1.75872e-05,3.1721e-09,-2.16854e-13,-51613.6,-97.2699], Tmin=(1140.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-372.835,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCJCO) + radical(CC(C)OJ)"""),
)

species(
    label = 'C=C(O)C([O])(CC)C(O)[CH]CC=O(19468)',
    structure = SMILES('C=C(O)C([O])(CC)C(O)[CH]CC=O'),
    E0 = (-374.093,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3580,3650,1210,1345,900,1100,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.7956,0.147445,-0.000151524,8.21198e-08,-1.78917e-11,-44746.5,55.4062], Tmin=(100,'K'), Tmax=(1108.49,'K')), NASAPolynomial(coeffs=[23.7942,0.0514937,-2.16823e-05,4.02904e-09,-2.79434e-13,-50641.3,-75.6123], Tmin=(1108.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-374.093,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=CC(C)2OJ) + radical(CCJCO)"""),
)

species(
    label = 'C=C(O)C([O])([CH]C)C(O)CCC=O(19469)',
    structure = SMILES('C=C(O)C([O])([CH]C)C(O)CCC=O'),
    E0 = (-374.093,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.7956,0.147445,-0.000151524,8.21198e-08,-1.78917e-11,-44746.5,55.4062], Tmin=(100,'K'), Tmax=(1108.49,'K')), NASAPolynomial(coeffs=[23.7942,0.0514937,-2.16823e-05,4.02904e-09,-2.79434e-13,-50641.3,-75.6123], Tmin=(1108.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-374.093,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=CC(C)2OJ) + radical(CCJCO)"""),
)

species(
    label = 'C=C(O)C(O)(CC)C([O])[CH]CC=O(19470)',
    structure = SMILES('C=C(O)C(O)(CC)C([O])[CH]CC=O'),
    E0 = (-372.835,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.27594,0.152888,-0.000160067,8.6479e-08,-1.84827e-11,-44573.6,55.72], Tmin=(100,'K'), Tmax=(1140.2,'K')), NASAPolynomial(coeffs=[27.596,0.0445847,-1.75872e-05,3.1721e-09,-2.16854e-13,-51613.6,-97.2699], Tmin=(1140.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-372.835,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCJCO) + radical(CC(C)OJ)"""),
)

species(
    label = 'C=C(O)C([O])(CC)C(O)C[CH]C=O(19471)',
    structure = SMILES('C=C(O)C([O])(CC)C(O)CC=C[O]'),
    E0 = (-430.744,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.54136,0.147982,-0.000128989,4.4943e-08,-1.98636e-12,-51519.1,55.2906], Tmin=(100,'K'), Tmax=(992.492,'K')), NASAPolynomial(coeffs=[32.8861,0.0360826,-1.2636e-05,2.23029e-09,-1.55162e-13,-60469.4,-128.839], Tmin=(992.492,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-430.744,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CC(C)2OJ) + radical(C=COJ)"""),
)

species(
    label = '[CH2]CC(O)(C(=C)O)C([O])CCC=O(19472)',
    structure = SMILES('[CH2]CC(O)(C(=C)O)C([O])CCC=O'),
    E0 = (-367.491,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3580,3650,1210,1345,900,1100,3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2782.5,750,1395,475,1775,1000,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.23627,0.156462,-0.000170649,9.70008e-08,-2.19152e-11,-43935.9,54.8719], Tmin=(100,'K'), Tmax=(1077.58,'K')), NASAPolynomial(coeffs=[25.9759,0.0480248,-1.97015e-05,3.61295e-09,-2.48859e-13,-50231.6,-88.2424], Tmin=(1077.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-367.491,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(RCCJ)"""),
)

species(
    label = 'C=C([O])C(O)(CC)C([O])CCC=O(19473)',
    structure = SMILES('C=C([O])C(O)(CC)C([O])CCC=O'),
    E0 = (-434.932,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.77177,0.150091,-0.000161626,9.36426e-08,-2.19106e-11,-52067.3,52.9244], Tmin=(100,'K'), Tmax=(1033.57,'K')), NASAPolynomial(coeffs=[21.8981,0.0546196,-2.30753e-05,4.27813e-09,-2.95818e-13,-57167,-66.9088], Tmin=(1033.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-434.932,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH]=C(O)C(O)(CC)C([O])CCC=O(19474)',
    structure = SMILES('[CH]=C(O)C(O)(CC)C([O])CCC=O'),
    E0 = (-325.641,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3580,3650,1210,1345,900,1100,1380,1390,370,380,2900,435,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2782.5,750,1395,475,1775,1000,180,180,180,180,1058.9,1157.89,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.160483,'amu*angstrom^2'), symmetry=1, barrier=(3.68982,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160483,'amu*angstrom^2'), symmetry=1, barrier=(3.68982,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160483,'amu*angstrom^2'), symmetry=1, barrier=(3.68982,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160483,'amu*angstrom^2'), symmetry=1, barrier=(3.68982,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160483,'amu*angstrom^2'), symmetry=1, barrier=(3.68982,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160483,'amu*angstrom^2'), symmetry=1, barrier=(3.68982,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160483,'amu*angstrom^2'), symmetry=1, barrier=(3.68982,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160483,'amu*angstrom^2'), symmetry=1, barrier=(3.68982,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.160483,'amu*angstrom^2'), symmetry=1, barrier=(3.68982,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.34849,0.159259,-0.000176859,1.02117e-07,-2.33873e-11,-38898.8,53.8918], Tmin=(100,'K'), Tmax=(1064.63,'K')), NASAPolynomial(coeffs=[26.3823,0.0475564,-1.94773e-05,3.56673e-09,-2.45436e-13,-45229.3,-91.4042], Tmin=(1064.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-325.641,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Cds_P)"""),
)

species(
    label = '[CH2]CC([O])(C(=C)O)C(O)CCC=O(19475)',
    structure = SMILES('[CH2]CC([O])(C(=C)O)C(O)CCC=O'),
    E0 = (-368.749,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.80383,0.151541,-0.000163744,9.45288e-08,-2.20407e-11,-44106.7,54.7329], Tmin=(100,'K'), Tmax=(1036.22,'K')), NASAPolynomial(coeffs=[22.2512,0.054825,-2.37435e-05,4.45901e-09,-3.10643e-13,-49299.3,-67.0349], Tmin=(1036.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-368.749,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(C=CC(C)2OJ)"""),
)

species(
    label = 'C=C([O])C([O])(CC)C(O)CCC=O(19476)',
    structure = SMILES('C=C([O])C([O])(CC)C(O)CCC=O'),
    E0 = (-436.191,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.39052,0.145744,-0.000156601,9.34433e-08,-2.29436e-11,-52235.8,52.971], Tmin=(100,'K'), Tmax=(977.676,'K')), NASAPolynomial(coeffs=[18.2459,0.0613133,-2.70633e-05,5.11275e-09,-3.56739e-13,-56270.9,-46.122], Tmin=(977.676,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-436.191,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CC(C)2OJ)"""),
)

species(
    label = '[CH]=C(O)C([O])(CC)C(O)CCC=O(19477)',
    structure = SMILES('[CH]=C(O)C([O])(CC)C(O)CCC=O'),
    E0 = (-326.899,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.9251,0.154441,-0.000170296,1.00065e-07,-2.36814e-11,-39069.2,53.7856], Tmin=(100,'K'), Tmax=(1023.08,'K')), NASAPolynomial(coeffs=[22.6852,0.0543124,-2.34949e-05,4.40725e-09,-3.06774e-13,-44309.5,-70.3539], Tmin=(1023.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-326.899,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=CC(C)2OJ) + radical(Cds_P)"""),
)

species(
    label = 'C=C(O)C(O)(CC)C([O])C[CH]C=O(19478)',
    structure = SMILES('C=C(O)C(O)(CC)C([O])CC=C[O]'),
    E0 = (-429.486,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-4.71177,0.161254,-0.000163501,8.10365e-08,-1.52987e-11,-51315.7,58.101], Tmin=(100,'K'), Tmax=(1414.81,'K')), NASAPolynomial(coeffs=[39.0601,0.0252562,-6.33287e-06,8.60981e-10,-5.06731e-14,-62476,-163.931], Tmin=(1414.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-429.486,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(C=COJ)"""),
)

species(
    label = 'C=C(O)C([O])(CC)C(O)CC[C]=O(19479)',
    structure = SMILES('C=C(O)C([O])(CC)C(O)CC[C]=O'),
    E0 = (-414.035,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.99528,0.154755,-0.000171884,1.01297e-07,-2.39268e-11,-49545.6,54.4505], Tmin=(100,'K'), Tmax=(1027.9,'K')), NASAPolynomial(coeffs=[23.4017,0.0520345,-2.19861e-05,4.07836e-09,-2.82177e-13,-54972.3,-73.6262], Tmin=(1027.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-414.035,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=O) + radical(C=CC(C)2OJ)"""),
)

species(
    label = 'C=C(O)C(O)(CC)C([O])CC[C]=O(19480)',
    structure = SMILES('C=C(O)C(O)(CC)C([O])CC[C]=O'),
    E0 = (-412.777,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.4251,0.159643,-0.000178655,1.03584e-07,-2.37204e-11,-49374.9,54.5803], Tmin=(100,'K'), Tmax=(1067.54,'K')), NASAPolynomial(coeffs=[27.0925,0.0452923,-1.79778e-05,3.24029e-09,-2.21058e-13,-55890.5,-94.6435], Tmin=(1067.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-412.777,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(CCCJ=O)"""),
)

species(
    label = 'CCC1(OC[C]1O)C([O])CCC=O(19481)',
    structure = SMILES('CCC1(OC[C]1O)C([O])CCC=O'),
    E0 = (-290.379,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.79579,0.149089,-0.000164123,1.01127e-07,-2.51675e-11,-34679.5,48.7386], Tmin=(100,'K'), Tmax=(977.461,'K')), NASAPolynomial(coeffs=[19.9569,0.0559802,-2.12386e-05,3.67398e-09,-2.42581e-13,-39127.5,-60.5112], Tmin=(977.461,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-290.379,'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(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + ring(Oxetane) + radical(C2CsJOH) + radical(CC(C)OJ)"""),
)

species(
    label = 'CCC1([O])[C](O)COC1CCC=O(19061)',
    structure = SMILES('CCC1([O])[C](O)COC1CCC=O'),
    E0 = (-370.286,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.42201,0.137714,-0.000134242,7.34417e-08,-1.64028e-11,-44300.9,44.7537], Tmin=(100,'K'), Tmax=(1078.78,'K')), NASAPolynomial(coeffs=[19.4585,0.0565849,-2.14378e-05,3.73171e-09,-2.4826e-13,-49021.8,-62.4666], Tmin=(1078.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-370.286,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(631.9,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + ring(Tetrahydrofuran) + radical(CC(C)2OJ) + radical(C2CsJOH)"""),
)

species(
    label = 'C=C(O)C([O])(CC)C1CC[CH]OO1(19482)',
    structure = SMILES('C=C(O)C([O])(CC)C1CC[CH]OO1'),
    E0 = (-157.079,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.56745,0.121529,-4.99421e-05,-3.97307e-08,3.01092e-11,-18634.6,46.6499], Tmin=(100,'K'), Tmax=(921.948,'K')), NASAPolynomial(coeffs=[30.5851,0.037326,-9.9691e-06,1.52355e-09,-1.02228e-13,-27282,-124.343], Tmin=(921.948,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-157.079,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(636.057,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(12dioxane) + radical(C=CC(C)2OJ) + radical(CCsJOOC)"""),
)

species(
    label = 'C=C(O)C1(CC)OO[CH]CCC1[O](19375)',
    structure = SMILES('C=C(O)C1(CC)OO[CH]CCC1[O]'),
    E0 = (-141.89,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.82099,0.0914119,0.000107917,-2.57547e-07,1.20901e-10,-16765,48.0834], Tmin=(100,'K'), Tmax=(911.738,'K')), NASAPolynomial(coeffs=[54.3793,-0.00530745,1.32977e-05,-2.82283e-09,1.80457e-13,-33605.7,-257.744], Tmin=(911.738,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-141.89,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(CCsJOOC) + radical(CC(C)OJ)"""),
)

species(
    label = 'C=C(O)C(O)(CC)C(=O)CCC=O(19483)',
    structure = SMILES('C=C(O)C(O)(CC)C(=O)CCC=O'),
    E0 = (-729.451,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.18436,0.165823,-0.000210429,1.45608e-07,-4.06172e-11,-87480.9,48.7942], Tmin=(100,'K'), Tmax=(873.245,'K')), NASAPolynomial(coeffs=[20.2368,0.0585412,-2.61482e-05,4.92264e-09,-3.41049e-13,-91571.4,-61.0249], Tmin=(873.245,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-729.451,'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-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + 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([O])CCC=O(19484)',
    structure = SMILES('C=C(O)C(C)([O])C([O])CCC=O'),
    E0 = (-319.854,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (172.178,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.11936,0.133138,-0.000137701,7.4847e-08,-1.63474e-11,-38247.9,48.0463], Tmin=(100,'K'), Tmax=(1105.78,'K')), NASAPolynomial(coeffs=[21.9398,0.0461075,-1.96423e-05,3.67016e-09,-2.55322e-13,-43568.7,-70.4442], Tmin=(1105.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-319.854,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(552.912,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=CC(C)2OJ) + radical(CC(C)OJ)"""),
)

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

species(
    label = 'C=C(O)C([O])(CC)C([O])CC(11978)',
    structure = SMILES('C=C(O)C([O])(CC)C([O])CC'),
    E0 = (-237.055,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(5251.81,'J/mol'), sigma=(8.70314,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=820.32 K, Pc=18.08 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.47139,0.128732,-0.000118784,5.63731e-08,-1.06052e-11,-28266.7,47.2772], Tmin=(100,'K'), Tmax=(1288.49,'K')), NASAPolynomial(coeffs=[26.2726,0.0394988,-1.49038e-05,2.62568e-09,-1.76857e-13,-35674.1,-98.682], Tmin=(1288.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-237.055,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(577.856,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(C=CC(C)2OJ)"""),
)

species(
    label = 'C=C(O)C1(CC)OOC1CCC=O(18463)',
    structure = SMILES('C=C(O)C1(CC)OOC1CCC=O'),
    E0 = (-402.411,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.71525,0.14087,-0.000131639,6.43943e-08,-1.26837e-11,-48151.4,45.2687], Tmin=(100,'K'), Tmax=(1218.87,'K')), NASAPolynomial(coeffs=[24.6939,0.0509201,-2.09418e-05,3.84774e-09,-2.65043e-13,-54833,-92.3896], Tmin=(1218.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-402.411,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(627.743,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + ring(12dioxetane)"""),
)

species(
    label = 'C=[C]C(CC)(OO)C([O])CCC=O(19485)',
    structure = SMILES('C=[C]C(CC)(OO)C([O])CCC=O'),
    E0 = (-48.8319,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.60833,0.153794,-0.000175533,1.12304e-07,-2.96808e-11,-5642.37,52.0337], Tmin=(100,'K'), Tmax=(909.576,'K')), NASAPolynomial(coeffs=[17.4254,0.0656896,-3.02333e-05,5.80362e-09,-4.07872e-13,-9286.69,-42.7183], Tmin=(909.576,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-48.8319,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Cds_S)"""),
)

species(
    label = 'C=[C]C([O])(CC)C(CCC=O)OO(19486)',
    structure = SMILES('C=[C]C([O])(CC)C(CCC=O)OO'),
    E0 = (-50.09,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.40736,0.151639,-0.000178482,1.22936e-07,-3.55857e-11,-5803.21,52.7223], Tmin=(100,'K'), Tmax=(828.307,'K')), NASAPolynomial(coeffs=[14.129,0.0717864,-3.38811e-05,6.55872e-09,-4.62253e-13,-8542.76,-23.9418], Tmin=(828.307,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-50.09,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(C=CC(C)2OJ)"""),
)

species(
    label = 'CCC([O])(C(C)=O)C([O])CCC=O(19487)',
    structure = SMILES('CCC([O])(C(C)=O)C([O])CCC=O'),
    E0 = (-340.031,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.61444,0.156122,-0.000205988,1.62341e-07,-5.3164e-11,-40668.1,52.3686], Tmin=(100,'K'), Tmax=(759.502,'K')), NASAPolynomial(coeffs=[13.1328,0.070819,-3.28399e-05,6.25192e-09,-4.3403e-13,-42991.8,-18.8213], Tmin=(759.502,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-340.031,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(CC(C)(C=O)OJ) + radical(CC(C)OJ)"""),
)

species(
    label = 'C=COCC([O])C([O])(CC)C(=C)O(19488)',
    structure = SMILES('C=COCC([O])C([O])(CC)C(=C)O'),
    E0 = (-302.038,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.83163,0.152296,-0.00012911,3.73358e-08,2.52453e-12,-36026.9,53.4769], Tmin=(100,'K'), Tmax=(971.462,'K')), NASAPolynomial(coeffs=[35.7804,0.0324038,-1.07096e-05,1.87018e-09,-1.3162e-13,-45762.2,-146.976], Tmin=(971.462,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-302.038,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CC(C)2OJ) + radical(CC(C)OJ)"""),
)

species(
    label = 'C=C(O)C([O])(CC)C([O])CC=CO(19489)',
    structure = SMILES('C=C(O)C([O])(CC)C([O])CC=CO'),
    E0 = (-341.846,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3580,3650,1210,1345,900,1100,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (186.205,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-4.76696,0.162223,-0.000164706,8.16251e-08,-1.54034e-11,-40772.8,58.1032], Tmin=(100,'K'), Tmax=(1415.26,'K')), NASAPolynomial(coeffs=[39.4103,0.0250567,-6.28423e-06,8.55748e-10,-5.04826e-14,-52044.9,-166.016], Tmin=(1415.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-341.846,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CC(C)2OJ) + radical(CC(C)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([O])CCC=O(19490)',
    structure = SMILES('[CH2]C(O)=C(CC)C([O])CCC=O'),
    E0 = (-242.696,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,325,375,415,465,420,450,1700,1750,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2782.5,750,1395,475,1775,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.57213,0.138263,-0.000135286,6.90719e-08,-1.41117e-11,-28947.6,49.4874], Tmin=(100,'K'), Tmax=(1182.21,'K')), NASAPolynomial(coeffs=[24.5269,0.0465738,-1.89506e-05,3.46855e-09,-2.38702e-13,-35355,-85.7859], Tmin=(1182.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-242.696,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(598.642,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + radical(CC(C)OJ) + radical(C=C(O)CJ)"""),
)

species(
    label = 'C=C(O)C([O])([CH]CCC=O)CC(19491)',
    structure = SMILES('C=C(O)C([O])([CH]CCC=O)CC'),
    E0 = (-201.623,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2782.5,750,1395,475,1775,1000,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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 = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.18679,0.131322,-0.000122224,6.00735e-08,-1.19556e-11,-24022.9,50.8589], Tmin=(100,'K'), Tmax=(1202.65,'K')), NASAPolynomial(coeffs=[22.2687,0.0499824,-2.07715e-05,3.83445e-09,-2.64728e-13,-29905.1,-71.6369], Tmin=(1202.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-201.623,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(598.642,'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-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCJCO) + 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 = (-343.635,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-295.951,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-251.233,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-317.249,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-320.476,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-201.931,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-307.179,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (-279.069,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-188.692,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-343.635,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-259.003,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-177.964,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-268.354,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-267.273,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-268.531,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-289.745,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-289.745,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-241.489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-283.811,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-241.827,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-281.332,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-311.794,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (-305.928,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (-232.19,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (-283.094,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (-310.898,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (-274.092,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (-165.871,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (-218.742,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (-281.851,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (-157.079,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (-141.89,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (-280.234,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (100.008,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (1.45817,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (-335.35,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (58.2786,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (62.4593,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (-139.456,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (11.7619,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (-197.979,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (0.309171,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (41.3819,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['C=C(O)C(=O)CC(4626)', 'O=CCCC=O(5767)'],
    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([O])CCC=O(18453)'],
    products = ['[CH2]C1(O)OC1(CC)C([O])CCC=O(19460)'],
    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([O])CCC=O(18453)'],
    products = ['[CH2]C1(O)OC(CCC=O)C1([O])CC(19089)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(4.20137e+08,'s^-1'), n=0.864, Ea=(92.4015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5_SS_D;doublebond_intra_2H;radadd_intra_O] + [R5_SS_D;doublebond_intra_2H_secNd;radadd_intra] for rate rule [R5_SS_D;doublebond_intra_2H_secNd;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['C=C(O)C([O])(CC)C1CCC([O])O1(19461)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(132522,'s^-1'), n=1.48406, Ea=(26.3859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS;multiplebond_intra;radadd_intra] for rate rule [R6_SSS_CO;carbonylbond_intra_H;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['C=C(O)C1(CC)OC([O])CCC1[O](19417)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(23506.4,'s^-1'), n=1.34518, Ea=(23.1589,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_SSSS;multiplebond_intra;radadd_intra] for rate rule [R7_SSSS_CO;carbonylbond_intra_H;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction6',
    reactants = ['H(3)', 'C=C(O)C([O])(CC)C(=O)CCC=O(19462)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.0366254,'m^3/(mol*s)'), n=1.743, Ea=(71.4418,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsCs_O;YJ] for rate rule [CO-CsCs_O;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C=C(O)C(=O)CC(4626)', '[O][CH]CCC=O(5764)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    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 = ['C2H5(29)', 'C=C(O)C(=O)C([O])CCC=O(19463)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    transitionState = 'TS8',
    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 = 'reaction9',
    reactants = ['CH2COH(99)', 'CCC(=O)C([O])CCC=O(19464)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    transitionState = 'TS9',
    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 = 'reaction10',
    reactants = ['[CH2]C(O)=C([O])CC(4557)', 'O=CCCC=O(5767)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(0.0403742,'m^3/(mol*s)'), n=2.2105, Ea=(151.211,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsH_O;YJ] for rate rule [CO-CsH_O;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 146.6 to 151.2 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction11',
    reactants = ['CH2CH2CHO(560)', 'C=C(O)C([O])(C=O)CC(6168)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    transitionState = 'TS11',
    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-CsH_O;CsJ-CsHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['C=C(O)C([O])(CC)[C](O)CCC=O(19465)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(4.56178e+08,'s^-1'), n=1.25272, Ea=(165.67,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_Cs2] for rate rule [R2H_S;O_rad_out;Cs_H_out_Cs2]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['C=C(O)C(O)(CC)[C]([O])CCC=O(19466)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(111914,'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
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=C(O)C(O)([CH]C)C([O])CCC=O(19467)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    transitionState = 'TS14',
    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 = 'reaction15',
    reactants = ['C=C(O)C([O])(CC)C(O)[CH]CC=O(19468)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    transitionState = 'TS15',
    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 = 'reaction16',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['C=C(O)C([O])([CH]C)C(O)CCC=O(19469)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(210000,'s^-1'), n=1.76, Ea=(53.8899,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 326 used for R4H_SSS;O_rad_out;Cs_H_out_H/NonDeC
Exact match found for rate rule [R4H_SSS;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['C=C(O)C(O)(CC)C([O])[CH]CC=O(19470)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(210000,'s^-1'), n=1.76, Ea=(53.8899,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 326 used for R4H_SSS;O_rad_out;Cs_H_out_H/NonDeC
Exact match found for rate rule [R4H_SSS;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['C=C(O)C([O])(CC)C(O)C[CH]C=O(19471)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(363473,'s^-1'), n=1.92229, Ea=(102.145,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;Y_rad_out;Cs_H_out_H/OneDe] for rate rule [R4H_SSS;O_rad_out;Cs_H_out_H/CO]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]CC(O)(C(=C)O)C([O])CCC=O(19472)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    transitionState = 'TS19',
    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 = 'reaction20',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['C=C([O])C(O)(CC)C([O])CCC=O(19473)'],
    transitionState = 'TS20',
    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 = 'reaction21',
    reactants = ['[CH]=C(O)C(O)(CC)C([O])CCC=O(19474)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    transitionState = 'TS21',
    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 = 'reaction22',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['[CH2]CC([O])(C(=C)O)C(O)CCC=O(19475)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.2e+11,'s^-1'), n=0, Ea=(31.8402,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(1000,'K'), comment="""From training reaction 306 used for R5H_CCC;O_rad_out;Cs_H_out_2H
Exact match found for rate rule [R5H_CCC;O_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['C=C([O])C([O])(CC)C(O)CCC=O(19476)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(22219.5,'s^-1'), n=1.84103, Ea=(37.7069,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5H_CCC;O_rad_out;XH_out] + [R5H_CCC(Cd);Y_rad_out;XH_out] for rate rule [R5H_CCC(Cd);O_rad_out;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['[CH]=C(O)C([O])(CC)C(O)CCC=O(19477)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(2.468e+06,'s^-1','*|/',3), n=1.554, Ea=(111.445,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 290 used for R5H_SSSD;O_rad_out;Cd_H_out_singleH
Exact match found for rate rule [R5H_SSSD;O_rad_out;Cd_H_out_singleH]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['C=C(O)C(O)(CC)C([O])C[CH]C=O(19478)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(10364.8,'s^-1'), n=1.91833, Ea=(60.5402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_CCC;Y_rad_out;Cs_H_out_H/OneDe] for rate rule [R5H_CCC;O_rad_out;Cs_H_out_H/CO]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction26',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['C=C(O)C([O])(CC)C(O)CC[C]=O(19479)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(214655,'s^-1'), n=1.70206, Ea=(32.737,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_CCC;O_rad_out;XH_out] for rate rule [R5H_CCC_O;O_rad_out;CO_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction27',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['C=C(O)C(O)(CC)C([O])CC[C]=O(19480)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(123903,'s^-1'), n=1.46258, Ea=(69.5427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_SSSSS;O_rad_out;XH_out] for rate rule [R6H_SSSSS;O_rad_out;CO_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction28',
    reactants = ['[CH2]C(O)=C([O])CC(4557)', '[O][CH]CCC=O(5764)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    transitionState = 'TS28',
    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 = 'reaction29',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['CCC1(OC[C]1O)C([O])CCC=O(19481)'],
    transitionState = 'TS29',
    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 = 'reaction30',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['CCC1([O])[C](O)COC1CCC=O(19061)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(1.90996e+09,'s^-1'), n=0.623333, Ea=(61.7837,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra_secNd_2H;radadd_intra] for rate rule [R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction31',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['C=C(O)C([O])(CC)C1CC[CH]OO1(19482)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(463580,'s^-1'), n=1.14062, Ea=(186.555,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS;multiplebond_intra;radadd_intra] for rate rule [R6_SSS_CO;carbonyl_intra_H;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic
Ea raised from 183.0 to 186.6 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction32',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['C=C(O)C1(CC)OO[CH]CCC1[O](19375)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(5.649e+12,'s^-1'), n=0.287, Ea=(201.745,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_linear;carbonyl_intra_H;radadd_intra] for rate rule [R7_linear;carbonyl_intra_H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic
Ea raised from 195.2 to 201.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction33',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['C=C(O)C(O)(CC)C(=O)CCC=O(19483)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction34',
    reactants = ['CH2(S)(23)', 'C=C(O)C(C)([O])C([O])CCC=O(19484)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    transitionState = 'TS34',
    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 = 'reaction35',
    reactants = ['CO(12)', 'C=C(O)C([O])(CC)C([O])CC(11978)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 4 used for CO;C_pri/NonDeC
Exact match found for rate rule [CO;C_pri/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_CO"""),
)

reaction(
    label = 'reaction36',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['C=C(O)C1(CC)OOC1CCC=O(18463)'],
    transitionState = 'TS36',
    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;Ypri_rad_out] for rate rule [R4_SSS;O_rad;Opri_rad]
Euclidian distance = 1.41421356237
family: Birad_recombination"""),
)

reaction(
    label = 'reaction37',
    reactants = ['C=[C]C(CC)(OO)C([O])CCC=O(19485)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    transitionState = 'TS37',
    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 = 'reaction38',
    reactants = ['C=[C]C([O])(CC)C(CCC=O)OO(19486)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(3.95074e+10,'s^-1'), n=0, Ea=(112.549,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3OOH_SS;Y_rad_out] for rate rule [R3OOH_SS;Cd_rad_out_double]
Euclidian distance = 2.0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction39',
    reactants = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    products = ['CCC([O])(C(C)=O)C([O])CCC=O(19487)'],
    transitionState = 'TS39',
    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 = 'reaction40',
    reactants = ['C=COCC([O])C([O])(CC)C(=C)O(19488)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 7 used for R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C
Exact match found for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction41',
    reactants = ['C=C(O)C([O])(CC)C([O])CC=CO(19489)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(605.045,'s^-1'), n=2.96, Ea=(143.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_H;R_O_H]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction42',
    reactants = ['O(4)', 'C=C(O)[C](CC)C([O])CCC=O(19490)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    transitionState = 'TS42',
    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 = 'reaction43',
    reactants = ['O(4)', 'C=C(O)C([O])([CH]CCC=O)CC(19491)'],
    products = ['C=C(O)C([O])(CC)C([O])CCC=O(18453)'],
    transitionState = 'TS43',
    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/H/NonDeC;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '3506',
    isomers = [
        'C=C(O)C([O])(CC)C([O])CCC=O(18453)',
    ],
    reactants = [
        ('C=C(O)C(=O)CC(4626)', 'O=CCCC=O(5767)'),
        ('[CH2]C(O)=C([O])CC(4557)', 'O=CCCC=O(5767)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3506',
    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,
)

