species(
    label = 'S(544)(543)',
    structure = SMILES('[O]C(C=O)C1CCCC1'),
    E0 = (-157.224,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,1380,1390,370,380,2900,435,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4547.28,'J/mol'), sigma=(7.61317,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=710.27 K, Pc=23.38 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.984155,0.0427718,6.52632e-05,-1.12849e-07,4.54222e-11,-18779.9,34.268], Tmin=(100,'K'), Tmax=(970.806,'K')), NASAPolynomial(coeffs=[17.1154,0.0346371,-1.22948e-05,2.30246e-09,-1.69616e-13,-24660.7,-57.2348], Tmin=(970.806,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-157.224,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-OdCsH) + ring(Cyclopentane) + radical(C=OCOJ)"""),
)

species(
    label = 'S(545)(544)',
    structure = SMILES('[O]C(=CO)C1CCCC1'),
    E0 = (-304.97,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,3010,987.5,1337.5,450,1655,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4806.26,'J/mol'), sigma=(7.92165,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=750.73 K, Pc=21.94 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.134254,0.0530616,7.17076e-05,-1.4909e-07,6.65657e-11,-36510.7,31.6195], Tmin=(100,'K'), Tmax=(923.3,'K')), NASAPolynomial(coeffs=[27.9763,0.014993,-5.58539e-07,-7.4782e-11,-2.93065e-15,-45170.6,-119.535], Tmin=(923.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-304.97,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(C=C(C)OJ)"""),
)

species(
    label = 'S(563)(562)',
    structure = SMILES('[O]C=C(O)C1CCCC1'),
    E0 = (-301.313,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,3010,987.5,1337.5,450,1655,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4806.26,'J/mol'), sigma=(7.92165,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=750.73 K, Pc=21.94 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.190166,0.049939,8.30774e-05,-1.60565e-07,7.01164e-11,-36071.1,31.3277], Tmin=(100,'K'), Tmax=(930.104,'K')), NASAPolynomial(coeffs=[28.3725,0.0154712,-1.21151e-06,1.08329e-10,-1.87552e-14,-45065.2,-122.761], Tmin=(930.104,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-301.313,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(C=COJ)"""),
)

species(
    label = 'H(3)(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 = 'S(547)(546)',
    structure = SMILES('O=CC(=O)C1CCCC1'),
    E0 = (-312.006,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,375,552.5,462.5,1710,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4423.2,'J/mol'), sigma=(7.13651,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=690.89 K, Pc=27.61 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.770473,0.0553325,1.32954e-05,-4.9802e-08,2.08264e-11,-37395.8,29.7752], Tmin=(100,'K'), Tmax=(1030.06,'K')), NASAPolynomial(coeffs=[14.1091,0.0394811,-1.59668e-05,3.01551e-09,-2.15123e-13,-42050.6,-44.2274], Tmin=(1030.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-312.006,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) + ring(Cyclopentane)"""),
)

species(
    label = 'O(4)(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 = 'S(439)(438)',
    structure = SMILES('[O]C=CC1CCCC1'),
    E0 = (-86.754,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (111.162,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4264.46,'J/mol'), sigma=(7.22439,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=666.10 K, Pc=25.66 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.19083,0.0312223,0.000105547,-1.65125e-07,6.71728e-11,-10305,27.6782], Tmin=(100,'K'), Tmax=(942.328,'K')), NASAPolynomial(coeffs=[21.2456,0.0236543,-5.86818e-06,1.04256e-09,-8.41787e-14,-17528.3,-86.1554], Tmin=(942.328,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-86.754,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(C=COJ)"""),
)

species(
    label = 'OCHCHO(46)(46)',
    structure = SMILES('O=CC=O'),
    E0 = (-225.3,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,180,857.339,857.946,861.419,1717.87],'cm^-1')),
        HinderedRotor(inertia=(0.00964493,'amu*angstrom^2'), symmetry=1, barrier=(5.0669,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3660.03,'J/mol'), sigma=(4.01,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.68412,0.000478013,4.26391e-05,-5.79018e-08,2.31669e-11,-27198.5,4.51187], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[8.72507,0.00633097,-2.35575e-06,3.89783e-10,-2.37487e-14,-29102.4,-20.3904], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-225.3,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""OCHCHO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH]1CCCC1(3779)',
    structure = SMILES('[CH]1CCCC1'),
    E0 = (94.2072,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,262.657,800.537,800.537,800.537,800.537,800.537,800.537,800.537,800.537,1736.13,1736.13,1736.13,1736.13,1736.13,1736.13,1736.13,1736.13,1736.13],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (69.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.17949,0.00227247,9.52802e-05,-1.14305e-07,4.10425e-11,11374.2,17.1178], Tmin=(100,'K'), Tmax=(968.374,'K')), NASAPolynomial(coeffs=[6.21397,0.0302738,-1.08828e-05,2.00838e-09,-1.45034e-13,8885.9,-7.23767], Tmin=(968.374,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(94.2072,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + ring(Cyclopentane) + radical(cyclopentane)"""),
)

species(
    label = 'HCO(14)(15)',
    structure = SMILES('[CH]=O'),
    E0 = (32.4782,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1131.19,1955.83,1955.83],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (29.018,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4140.62,'J/mol'), sigma=(3.59,'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=[4.23755,-0.00332075,1.4003e-05,-1.3424e-08,4.37416e-12,3872.41,3.30835], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.92002,0.00252279,-6.71004e-07,1.05616e-10,-7.43798e-15,3653.43,3.58077], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(32.4782,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""HCO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'O=CC1CCCC1(6640)',
    structure = SMILES('O=CC1CCCC1'),
    E0 = (-204.014,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,2782.5,750,1395,475,1775,1000,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.91926,0.0274349,6.68775e-05,-9.95688e-08,3.81442e-11,-24445.9,23.2156], Tmin=(100,'K'), Tmax=(977.197,'K')), NASAPolynomial(coeffs=[11.6832,0.0332073,-1.21935e-05,2.27447e-09,-1.64996e-13,-28538.1,-34.8387], Tmin=(977.197,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-204.014,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-OdCsH) + ring(Cyclopentane)"""),
)

species(
    label = '[O]C=C[O](3718)',
    structure = SMILES('[O]C=C[O]'),
    E0 = (-18.8461,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,714.947,715.113],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.7018,-0.0027881,5.18222e-05,-5.96735e-08,2.03775e-11,-2247.83,13.3237], Tmin=(100,'K'), Tmax=(1035.3,'K')), NASAPolynomial(coeffs=[6.65087,0.0113883,-5.76543e-06,1.26602e-09,-9.87778e-14,-4228.83,-7.62441], Tmin=(1035.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-18.8461,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=COJ) + radical(C=COJ)"""),
)

species(
    label = '[O]C(C=O)[C]1CCCC1(6641)',
    structure = SMILES('[O]C(C=O)[C]1CCCC1'),
    E0 = (-4.64983,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,1380,1390,370,380,2900,435,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.25944,0.0360827,7.67317e-05,-1.22698e-07,4.85678e-11,-438.826,33.4751], Tmin=(100,'K'), Tmax=(969.683,'K')), NASAPolynomial(coeffs=[16.6294,0.0329643,-1.16965e-05,2.20949e-09,-1.64267e-13,-6253.8,-54.8168], Tmin=(969.683,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-4.64983,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-OdCsH) + ring(Cyclopentane) + radical(CCJ(C)CO) + radical(C=OCOJ)"""),
)

species(
    label = '[O]C(C=O)C1[CH]CCC1(6642)',
    structure = SMILES('[O]C(C=O)C1[CH]CCC1'),
    E0 = (37.3184,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,1380,1390,370,380,2900,435,2782.5,750,1395,475,1775,1000,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.17439,0.0415474,5.3951e-05,-9.48516e-08,3.76429e-11,4608.42,36.1423], Tmin=(100,'K'), Tmax=(986.578,'K')), NASAPolynomial(coeffs=[15.168,0.0353211,-1.33777e-05,2.53816e-09,-1.85561e-13,-610.889,-43.6377], Tmin=(986.578,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(37.3184,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-OdCsH) + ring(Cyclopentane) + radical(C=OCOJ) + radical(Cs_S)"""),
)

species(
    label = '[O]C(C=O)C1C[CH]CC1(6643)',
    structure = SMILES('[O]C(C=O)C1C[CH]CC1'),
    E0 = (28.6574,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,1380,1390,370,380,2900,435,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.2494,0.0430856,4.20354e-05,-7.7904e-08,3.07702e-11,3561.09,35.8812], Tmin=(100,'K'), Tmax=(995.172,'K')), NASAPolynomial(coeffs=[12.8774,0.0385531,-1.47478e-05,2.75075e-09,-1.96952e-13,-843.199,-30.6611], Tmin=(995.172,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.6574,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-OdCsH) + ring(Cyclopentane) + radical(cyclopentane) + radical(C=OCOJ)"""),
)

species(
    label = '[O][CH]C1CCCC1(6644)',
    structure = SMILES('[O][CH]C1CCCC1'),
    E0 = (121.68,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,3025,407.5,1350,352.5,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.57743,0.0407313,2.34759e-05,-5.03054e-08,1.96288e-11,14732.8,25.3841], Tmin=(100,'K'), Tmax=(1024.48,'K')), NASAPolynomial(coeffs=[10.0541,0.0372217,-1.47055e-05,2.73073e-09,-1.92566e-13,11443.3,-23.2936], Tmin=(1024.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(121.68,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + ring(Cyclopentane) + radical(CCsJOH) + radical(CCOJ)"""),
)

species(
    label = '[O][C](C=O)C1CCCC1(6645)',
    structure = SMILES('[O]C=C([O])C1CCCC1'),
    E0 = (-163.508,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.551798,0.0460284,7.52795e-05,-1.42986e-07,6.18072e-11,-19513.8,31.5304], Tmin=(100,'K'), Tmax=(933.124,'K')), NASAPolynomial(coeffs=[24.6518,0.0188003,-3.251e-06,4.96222e-10,-4.38716e-14,-27323.8,-100.818], Tmin=(933.124,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-163.508,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(C=COJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[O]C([C]=O)C1CCCC1(6646)',
    structure = SMILES('[O]C([C]=O)C1CCCC1'),
    E0 = (2.73686,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,1380,1390,370,380,2900,435,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.928085,0.0455449,5.08623e-05,-9.93761e-08,4.15158e-11,459.657,35.2876], Tmin=(100,'K'), Tmax=(961.621,'K')), NASAPolynomial(coeffs=[17.7678,0.0300474,-1.00539e-05,1.84638e-09,-1.36103e-13,-5301.16,-58.4091], Tmin=(961.621,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(2.73686,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-OdCsH) + ring(Cyclopentane) + radical(CCCJ=O) + radical(C=OCOJ)"""),
)

species(
    label = '[O]C1OC1C1CCCC1(6647)',
    structure = SMILES('[O]C1OC1C1CCCC1'),
    E0 = (-105.708,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.03348,0.0443066,6.24007e-05,-1.12643e-07,4.74063e-11,-12587.7,29.1915], Tmin=(100,'K'), Tmax=(927.936,'K')), NASAPolynomial(coeffs=[15.391,0.03586,-1.03366e-05,1.68122e-09,-1.16151e-13,-17553.2,-51.3995], Tmin=(927.936,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-105.708,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + ring(Ethylene_oxide) + ring(Cyclopentane) + radical(CCOJ)"""),
)

species(
    label = 'O=CC(O)[C]1CCCC1(6648)',
    structure = SMILES('O=CC(O)[C]1CCCC1'),
    E0 = (-248.383,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2782.5,750,1395,475,1775,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,1380,1390,370,380,2900,435,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.04209,0.0387284,8.15174e-05,-1.3213e-07,5.26924e-11,-29743.4,33.4749], Tmin=(100,'K'), Tmax=(967.208,'K')), NASAPolynomial(coeffs=[18.2831,0.0330766,-1.15321e-05,2.18398e-09,-1.63712e-13,-36149.3,-65.0029], Tmin=(967.208,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-248.383,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-OdCsH) + ring(Cyclopentane) + radical(CCJ(C)CO)"""),
)

species(
    label = 'O=[C]C(O)C1CCCC1(6649)',
    structure = SMILES('O=[C]C(O)C1CCCC1'),
    E0 = (-240.996,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1855,455,950,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,1380,1390,370,380,2900,435,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.710892,0.0481878,5.56618e-05,-1.08833e-07,4.56548e-11,-28844.9,35.2869], Tmin=(100,'K'), Tmax=(959.652,'K')), NASAPolynomial(coeffs=[19.4245,0.030155,-9.88685e-06,1.82025e-09,-1.35497e-13,-35198,-68.612], Tmin=(959.652,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-240.996,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-OdCsH) + ring(Cyclopentane) + radical(CCCJ=O)"""),
)

species(
    label = 'O=CC(O)C1[CH]CCC1(6650)',
    structure = SMILES('O=CC(O)C1[CH]CCC1'),
    E0 = (-206.415,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.957871,0.0441852,5.87537e-05,-1.04288e-07,4.17596e-11,-24696.2,36.1389], Tmin=(100,'K'), Tmax=(981.838,'K')), NASAPolynomial(coeffs=[16.8078,0.0354565,-1.32263e-05,2.51567e-09,-1.85252e-13,-30500.3,-53.7447], Tmin=(981.838,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-206.415,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cds-OdCsH) + ring(Cyclopentane) + radical(Cs_S)"""),
)

species(
    label = 'O=CC(O)C1C[CH]CC1(6651)',
    structure = SMILES('O=CC(O)C1C[CH]CC1'),
    E0 = (-215.076,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2782.5,750,1395,475,1775,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,1380,1390,370,380,2900,435,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.03405,0.0457106,4.68765e-05,-8.73789e-08,3.48978e-11,-25743.5,35.8735], Tmin=(100,'K'), Tmax=(988.388,'K')), NASAPolynomial(coeffs=[14.5054,0.0387079,-1.46074e-05,2.73081e-09,-1.96853e-13,-30727.5,-40.7018], Tmin=(988.388,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-215.076,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-OdCsH) + ring(Cyclopentane) + radical(cyclopentane)"""),
)

species(
    label = '[CH]1OOC1C1CCCC1(6652)',
    structure = SMILES('[CH]1OOC1C1CCCC1'),
    E0 = (107.561,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.866042,0.0502079,3.85247e-05,-7.80917e-08,3.11516e-11,13065.9,26.9105], Tmin=(100,'K'), Tmax=(1002.72,'K')), NASAPolynomial(coeffs=[14.1806,0.0420004,-1.63747e-05,3.07239e-09,-2.20148e-13,8138.19,-48.6179], Tmin=(1002.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(107.561,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + ring(12dioxetane) + ring(Cyclopentane) + radical(CCsJOO)"""),
)

species(
    label = 'CO(10)(11)',
    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 = '[O]CC1CCCC1(6653)',
    structure = SMILES('[O]CC1CCCC1'),
    E0 = (-58.618,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1509,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.82145,0.0323006,5.35426e-05,-8.10166e-08,3.00914e-11,-6958,24.9585], Tmin=(100,'K'), Tmax=(1006.86,'K')), NASAPolynomial(coeffs=[9.5392,0.0402341,-1.57741e-05,2.95046e-09,-2.10205e-13,-10468.4,-22.0427], Tmin=(1006.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-58.618,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + ring(Cyclopentane) + radical(CCOJ)"""),
)

species(
    label = '[O]C=COC1CCCC1(6654)',
    structure = SMILES('[O]C=COC1CCCC1'),
    E0 = (-260.41,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.034713,0.0496735,9.52636e-05,-1.7955e-07,7.81936e-11,-31142.7,30.3344], Tmin=(100,'K'), Tmax=(929.595,'K')), NASAPolynomial(coeffs=[31.1339,0.0121232,5.16733e-07,-1.98972e-10,1.4407e-16,-41084.1,-139.803], Tmin=(929.595,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-260.41,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(C=COJ)"""),
)

species(
    label = 'S(303)(302)',
    structure = SMILES('O=C=CO'),
    E0 = (-165.709,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3010,987.5,1337.5,450,1655,2120,512.5,787.5],'cm^-1')),
        HinderedRotor(inertia=(0.80813,'amu*angstrom^2'), symmetry=1, barrier=(18.5805,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3152.93,'J/mol'), sigma=(5.57672,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=492.48 K, Pc=41.25 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.86771,0.0228707,-2.2339e-05,1.13145e-08,-2.26468e-12,-19887.6,11.2463], Tmin=(100,'K'), Tmax=(1217.43,'K')), NASAPolynomial(coeffs=[7.78054,0.0067292,-2.4511e-06,4.23934e-10,-2.82989e-14,-21083.9,-13.4219], Tmin=(1217.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-165.709,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""hydroxyketene""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'OC=C(O)[C]1CCCC1(6850)',
    structure = SMILES('O[CH]C(O)=C1CCCC1'),
    E0 = (-293.289,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3580,3650,1210,1345,900,1100,3025,407.5,1350,352.5,350,440,435,1725,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.254755,0.0531125,6.20748e-05,-1.27462e-07,5.4803e-11,-35113.1,31.3338], Tmin=(100,'K'), Tmax=(952.921,'K')), NASAPolynomial(coeffs=[24.672,0.0237513,-6.82703e-06,1.28024e-09,-1.01842e-13,-43087.1,-102.71], Tmin=(952.921,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-293.289,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + ring(methylenecyclopentane) + radical(C=CCJO)"""),
)

species(
    label = 'O[C]=C(O)C1CCCC1(6851)',
    structure = SMILES('O[C]=C(O)C1CCCC1'),
    E0 = (-203.031,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3580,3650,1210,1345,900,1100,1685,370,350,440,435,1725,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0139511,0.0586925,5.27251e-05,-1.27955e-07,5.86458e-11,-24247.1,33.7791], Tmin=(100,'K'), Tmax=(925.32,'K')), NASAPolynomial(coeffs=[27.5499,0.0158016,-1.37292e-06,9.07042e-11,-1.36776e-14,-32613,-114.703], Tmin=(925.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-203.031,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(C=CJO)"""),
)

species(
    label = 'OC=C(O)C1[CH]CCC1(6852)',
    structure = SMILES('OC=C(O)C1[CH]CCC1'),
    E0 = (-248.233,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3580,3650,1210,1345,900,1100,3010,987.5,1337.5,450,1655,350,440,435,1725,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0344092,0.0557369,6.81145e-05,-1.48363e-07,6.68544e-11,-29679.7,33.28], Tmin=(100,'K'), Tmax=(925.438,'K')), NASAPolynomial(coeffs=[29.6377,0.0125326,2.93809e-07,-2.02744e-10,4.25527e-15,-38813.5,-127.248], Tmin=(925.438,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-248.233,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(Cs_S)"""),
)

species(
    label = 'OC=C(O)C1C[CH]CC1(6853)',
    structure = SMILES('OC=C(O)C1C[CH]CC1'),
    E0 = (-256.894,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3580,3650,1210,1345,900,1100,3010,987.5,1337.5,450,1655,350,440,435,1725,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0510209,0.0571507,5.66379e-05,-1.31987e-07,6.02253e-11,-30727.5,32.9816], Tmin=(100,'K'), Tmax=(922.55,'K')), NASAPolynomial(coeffs=[27.2944,0.0158534,-1.1272e-06,2.18248e-11,-8.12648e-15,-39023.5,-113.975], Tmin=(922.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-256.894,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(cyclopentane)"""),
)

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

species(
    label = '[CH]=C([O])C1CCCC1(6854)',
    structure = SMILES('[CH]=C([O])C1CCCC1'),
    E0 = (150.918,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,3120,650,792.5,1650,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (110.154,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.10518,0.0407467,5.97494e-05,-1.10655e-07,4.66312e-11,18276.4,28.6776], Tmin=(100,'K'), Tmax=(944.872,'K')), NASAPolynomial(coeffs=[18.4258,0.0251692,-7.19594e-06,1.26112e-09,-9.44213e-14,12425.5,-67.5432], Tmin=(944.872,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(150.918,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(C=C(C)OJ) + radical(Cds_P)"""),
)

species(
    label = 'S(302)(301)',
    structure = SMILES('O=[C][CH]O'),
    E0 = (-39.3557,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3025,407.5,1350,352.5,1855,455,950],'cm^-1')),
        HinderedRotor(inertia=(1.69398,'amu*angstrom^2'), symmetry=1, barrier=(38.9479,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.6925,'amu*angstrom^2'), symmetry=1, barrier=(38.914,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3566.7,'J/mol'), sigma=(5.73833,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=557.11 K, Pc=42.83 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.78043,0.0179245,9.23844e-06,-2.96884e-08,1.36175e-11,-4681.46,13.8244], Tmin=(100,'K'), Tmax=(971.371,'K')), NASAPolynomial(coeffs=[11.8266,0.00248501,-6.01285e-07,1.80945e-10,-1.92734e-14,-7467.92,-34.8521], Tmin=(971.371,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-39.3557,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(OCJC=O) + radical(CsCJ=O)"""),
)

species(
    label = '[O]C(=CO)[C]1CCCC1(6855)',
    structure = SMILES('[O]C([CH]O)=C1CCCC1'),
    E0 = (-155.484,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3025,407.5,1350,352.5,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.613792,0.0492263,5.4227e-05,-1.09883e-07,4.65296e-11,-18555.7,31.5462], Tmin=(100,'K'), Tmax=(960.978,'K')), NASAPolynomial(coeffs=[20.9927,0.0270113,-8.82725e-06,1.65895e-09,-1.26202e-13,-25363.4,-81.0011], Tmin=(960.978,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-155.484,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + ring(methylenecyclopentane) + radical(C=CCJO) + radical(C=C(C)OJ)"""),
)

species(
    label = '[O]C(=CO)C1[CH]CCC1(6856)',
    structure = SMILES('[O]C(=CO)C1[CH]CCC1'),
    E0 = (-110.428,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3010,987.5,1337.5,450,1655,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.327306,0.0518261,6.03125e-05,-1.30769e-07,5.85346e-11,-13122.5,33.4823], Tmin=(100,'K'), Tmax=(927.828,'K')), NASAPolynomial(coeffs=[25.9132,0.015868,-1.74927e-06,1.85992e-10,-2.09305e-14,-21070.5,-105.284], Tmin=(927.828,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-110.428,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(C=C(C)OJ) + radical(Cs_S)"""),
)

species(
    label = '[O]C(=CO)C1C[CH]CC1(6857)',
    structure = SMILES('[O]C(=CO)C1C[CH]CC1'),
    E0 = (-119.089,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3010,987.5,1337.5,450,1655,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.412764,0.05324,4.88334e-05,-1.14386e-07,5.19e-11,-14170.2,33.1838], Tmin=(100,'K'), Tmax=(924.756,'K')), NASAPolynomial(coeffs=[23.5682,0.0191918,-3.17196e-06,4.10954e-10,-3.33446e-14,-21279.6,-92.0001], Tmin=(924.756,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.089,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(C=C(C)OJ) + radical(cyclopentane)"""),
)

species(
    label = '[O]C(=[C]O)C1CCCC1(6858)',
    structure = SMILES('[O]C(=[C]O)C1CCCC1'),
    E0 = (-65.2262,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.347596,0.0547837,4.49154e-05,-1.10351e-07,5.03211e-11,-7689.81,33.982], Tmin=(100,'K'), Tmax=(928.026,'K')), NASAPolynomial(coeffs=[23.8259,0.0191361,-3.41547e-06,4.79314e-10,-3.88528e-14,-14870.2,-92.7413], Tmin=(928.026,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-65.2262,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(C=C(C)OJ) + radical(C=CJO)"""),
)

species(
    label = 'OC1O[C]1C1CCCC1(6859)',
    structure = SMILES('OC1O[C]1C1CCCC1'),
    E0 = (-151.309,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.718315,0.052544,4.21545e-05,-9.71945e-08,4.38128e-11,-18061.8,30.577], Tmin=(100,'K'), Tmax=(911.985,'K')), NASAPolynomial(coeffs=[17.1936,0.0316397,-7.93259e-06,1.16741e-09,-7.76759e-14,-23202.6,-59.0978], Tmin=(911.985,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-151.309,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + ring(Ethylene_oxide) + ring(Cyclopentane) + radical(C2CsJO)"""),
)

species(
    label = '[CH]=C(OO)C1CCCC1(6860)',
    structure = SMILES('[CH]=C(OO)C1CCCC1'),
    E0 = (137.608,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,3120,650,792.5,1650,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.376822,0.060855,1.54099e-05,-6.20705e-08,2.75166e-11,16697.6,33.8349], Tmin=(100,'K'), Tmax=(990.965,'K')), NASAPolynomial(coeffs=[17.6724,0.0354478,-1.33481e-05,2.49573e-09,-1.80092e-13,11089.4,-60.4507], Tmin=(990.965,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(137.608,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(Cds_P)"""),
)

species(
    label = 'OC=[C]C1CCCC1(3775)',
    structure = SMILES('OC=[C]C1CCCC1'),
    E0 = (9.62513,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (111.162,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.74359,0.0428262,7.72286e-05,-1.41899e-07,6.08754e-11,1301.41,28.347], Tmin=(100,'K'), Tmax=(932.024,'K')), NASAPolynomial(coeffs=[23.3406,0.0194135,-3.49102e-06,5.29337e-10,-4.52857e-14,-6106.09,-96.2216], Tmin=(932.024,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(9.62513,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(Cds_S)"""),
)

species(
    label = '[O]CC(=O)C1CCCC1(6861)',
    structure = SMILES('[O]CC(=O)C1CCCC1'),
    E0 = (-160.405,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,375,552.5,462.5,1710,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.54131,0.0612067,2.46147e-06,-4.12806e-08,1.86218e-11,-19154.8,32.5007], Tmin=(100,'K'), Tmax=(1016.36,'K')), NASAPolynomial(coeffs=[14.4664,0.0398657,-1.54283e-05,2.8478e-09,-2.00814e-13,-23713.7,-43.4081], Tmin=(1016.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-160.405,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclopentane) + radical(C=OCOJ)"""),
)

species(
    label = 'O=C(CO)[C]1CCCC1(6862)',
    structure = SMILES('[O]C(CO)=C1CCCC1'),
    E0 = (-272.78,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.448467,0.0597754,1.60444e-05,-6.16846e-08,2.72623e-11,-32663.7,31.5427], Tmin=(100,'K'), Tmax=(988.599,'K')), NASAPolynomial(coeffs=[17.0881,0.0357929,-1.33327e-05,2.47537e-09,-1.77872e-13,-38071.7,-59.2557], Tmin=(988.599,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-272.78,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + ring(methylenecyclopentane) + radical(C=C(C)OJ)"""),
)

species(
    label = 'O=C(CO)C1[CH]CCC1(6863)',
    structure = SMILES('O=C(CO)C1[CH]CCC1'),
    E0 = (-204.236,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,375,552.5,462.5,1710,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.532239,0.0584976,1.62487e-05,-6.04849e-08,2.66072e-11,-24423.4,34.2483], Tmin=(100,'K'), Tmax=(988.73,'K')), NASAPolynomial(coeffs=[16.4635,0.0360487,-1.34158e-05,2.48216e-09,-1.7776e-13,-29626.7,-52.8124], Tmin=(988.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-204.236,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclopentane) + radical(CCJCC=O)"""),
)

species(
    label = 'O=C(CO)C1C[CH]CC1(6864)',
    structure = SMILES('O=C(CO)C1C[CH]CC1'),
    E0 = (-218.257,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,375,552.5,462.5,1710,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.550881,0.0645555,-1.70195e-05,-1.49403e-08,7.98911e-12,-26116.7,34.2549], Tmin=(100,'K'), Tmax=(1098.73,'K')), NASAPolynomial(coeffs=[12.4308,0.0430048,-1.72216e-05,3.15658e-09,-2.18324e-13,-30037,-30.1376], Tmin=(1098.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-218.257,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclopentane) + radical(cyclopentane)"""),
)

species(
    label = 'O[CH]C1=CCCCCO1(6865)',
    structure = SMILES('O[CH]C1=CCCCCO1'),
    E0 = (-241.644,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,3025,407.5,1350,352.5,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.351097,0.0135407,0.000248748,-3.82814e-07,1.63008e-10,-28869.2,32.1163], Tmin=(100,'K'), Tmax=(907.124,'K')), NASAPolynomial(coeffs=[48.5532,-0.0244168,2.28126e-05,-4.59595e-09,2.98301e-13,-44797.6,-235.326], Tmin=(907.124,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-241.644,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cycloheptane) + radical(C=CCJO)"""),
)

species(
    label = 'HCOH(T)(1710)',
    structure = SMILES('[CH]O'),
    E0 = (205.906,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,403.876,3308.82],'cm^-1')),
        HinderedRotor(inertia=(0.0103144,'amu*angstrom^2'), symmetry=1, barrier=(22.7121,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.75938,0.0029613,8.90411e-06,-1.35016e-08,5.39816e-12,24775.6,6.76286], Tmin=(100,'K'), Tmax=(940.429,'K')), NASAPolynomial(coeffs=[5.09112,0.00321239,-9.31686e-07,1.59615e-10,-1.15729e-14,24263.5,-0.971], Tmin=(940.429,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(205.906,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(78.9875,'J/(mol*K)'), label="""HCOH(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'O=[C]C1CCCC1(6866)',
    structure = SMILES('O=[C]C1CCCC1'),
    E0 = (-45.3254,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (97.1351,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.98374,0.0260271,6.52084e-05,-9.88243e-08,3.84488e-11,-5362.33,24.1406], Tmin=(100,'K'), Tmax=(968.767,'K')), NASAPolynomial(coeffs=[12.367,0.0289573,-1.02469e-05,1.90422e-09,-1.39308e-13,-9523.41,-36.716], Tmin=(968.767,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-45.3254,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-OdCsH) + ring(Cyclopentane) + radical(CC(C)CJ=O)"""),
)

species(
    label = 'O=C=C(O)C1CCCC1(6867)',
    structure = SMILES('O=C=C(O)C1CCCC1'),
    E0 = (-266.632,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,2120,512.5,787.5,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.146637,0.0614779,2.54303e-05,-8.78857e-08,4.14089e-11,-31908.3,29.5188], Tmin=(100,'K'), Tmax=(937.993,'K')), NASAPolynomial(coeffs=[23.1946,0.0219935,-5.4613e-06,9.03108e-10,-6.84395e-14,-38818.9,-93.9877], Tmin=(937.993,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-266.632,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cdd-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-(Cdd-O2d)CsOs) + ring(Cyclopentane)"""),
)

species(
    label = '[O]C=[C]C1CCCC1(3783)',
    structure = SMILES('[O]C=[C]C1CCCC1'),
    E0 = (151.088,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (110.154,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16157,0.0357813,8.0878e-05,-1.35961e-07,5.62234e-11,18298.2,28.2568], Tmin=(100,'K'), Tmax=(944.129,'K')), NASAPolynomial(coeffs=[20.0411,0.0231795,-6.16008e-06,1.09489e-09,-8.57795e-14,11730,-77.6456], Tmin=(944.129,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.088,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(C=COJ) + radical(Cds_S)"""),
)

species(
    label = '[O]C=[C]O(3717)',
    structure = SMILES('[O]C=[C]O'),
    E0 = (79.4349,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3010,987.5,1337.5,450,1655,1685,370,472.648],'cm^-1')),
        HinderedRotor(inertia=(0.000754551,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.49143,0.00601766,2.14156e-05,-2.71998e-08,9.0608e-12,9576.42,16.4916], Tmin=(100,'K'), Tmax=(1104.63,'K')), NASAPolynomial(coeffs=[6.0862,0.0113044,-5.70154e-06,1.19906e-09,-8.97988e-14,8107.37,-0.339654], Tmin=(1104.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(79.4349,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=COJ) + radical(C=CJO)"""),
)

species(
    label = '[O]C=C(O)[C]1CCCC1(6868)',
    structure = SMILES('[O]C=C(O)[C]1CCCC1'),
    E0 = (-148.739,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3010,987.5,1337.5,450,1655,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.461796,0.0432944,9.43853e-05,-1.70199e-07,7.31679e-11,-17729.9,30.5478], Tmin=(100,'K'), Tmax=(930.451,'K')), NASAPolynomial(coeffs=[27.9008,0.0137738,-5.98996e-07,1.19828e-11,-1.31255e-14,-26664.3,-120.424], Tmin=(930.451,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-148.739,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(C=COJ) + radical(CCJ(C)CO)"""),
)

species(
    label = '[O]C=C(O)C1[CH]CCC1(6869)',
    structure = SMILES('[O]C=C(O)C1[CH]CCC1'),
    E0 = (-106.77,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3010,987.5,1337.5,450,1655,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.383801,0.0486941,7.1729e-05,-1.4233e-07,6.21348e-11,-12682.9,33.1886], Tmin=(100,'K'), Tmax=(935.112,'K')), NASAPolynomial(coeffs=[26.3165,0.0163346,-2.39569e-06,3.67581e-10,-3.66306e-14,-20968.1,-108.55], Tmin=(935.112,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-106.77,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(Cs_S) + radical(C=COJ)"""),
)

species(
    label = '[O]C=C(O)C1C[CH]CC1(6870)',
    structure = SMILES('[O]C=C(O)C1C[CH]CC1'),
    E0 = (-115.432,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3010,987.5,1337.5,450,1655,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.467822,0.050127,6.01733e-05,-1.25829e-07,5.54415e-11,-13730.7,32.8952], Tmin=(100,'K'), Tmax=(933.166,'K')), NASAPolynomial(coeffs=[23.9712,0.0196584,-3.81827e-06,5.92494e-10,-4.90391e-14,-21177.1,-95.2647], Tmin=(933.166,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-115.432,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(cyclopentane) + radical(C=COJ)"""),
)

species(
    label = '[O][C]=C(O)C1CCCC1(6871)',
    structure = SMILES('O=[C][C](O)C1CCCC1'),
    E0 = (-64.3684,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1855,455,950,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,360,370,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.553344,0.0569637,1.84544e-05,-6.63835e-08,2.99427e-11,-7600.72,35.2767], Tmin=(100,'K'), Tmax=(969.968,'K')), NASAPolynomial(coeffs=[18.1019,0.0301405,-1.0497e-05,1.92332e-09,-1.39467e-13,-13147.5,-59.8939], Tmin=(969.968,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-64.3684,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(444.824,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-OdCsH) + ring(Cyclopentane) + radical(CCCJ=O) + radical(C2CsJOH)"""),
)

species(
    label = 'OC1([CH]O1)C1CCCC1(6872)',
    structure = SMILES('OC1([CH]O1)C1CCCC1'),
    E0 = (-159.627,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0172457,0.0490811,0.000107333,-2.0625e-07,9.35416e-11,-19017.1,29.6718], Tmin=(100,'K'), Tmax=(896.382,'K')), NASAPolynomial(coeffs=[33.8029,0.00316446,8.46024e-06,-2.03465e-09,1.39421e-13,-29298.7,-153.322], Tmin=(896.382,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-159.627,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) + ring(Cyclopentane) + radical(CCsJO)"""),
)

species(
    label = 'OOC=[C]C1CCCC1(6873)',
    structure = SMILES('OOC=[C]C1CCCC1'),
    E0 = (134.12,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,1685,370,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.383111,0.0589677,2.51905e-05,-7.56913e-08,3.33426e-11,16279.6,33.6836], Tmin=(100,'K'), Tmax=(973.128,'K')), NASAPolynomial(coeffs=[18.7524,0.0332101,-1.17895e-05,2.17669e-09,-1.5811e-13,10348.9,-66.54], Tmin=(973.128,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(134.12,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(Cds_S)"""),
)

species(
    label = '[CH]=C(O)C1CCCC1(6874)',
    structure = SMILES('[CH]=C(O)C1CCCC1'),
    E0 = (13.1136,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,3120,650,792.5,1650,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (111.162,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.74495,0.0446424,6.75896e-05,-1.2827e-07,5.49446e-11,1719.11,28.4698], Tmin=(100,'K'), Tmax=(939.013,'K')), NASAPolynomial(coeffs=[22.1318,0.0218649,-5.17064e-06,8.76556e-10,-6.95799e-14,-5309.69,-89.4031], Tmin=(939.013,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(13.1136,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(Cds_P)"""),
)

species(
    label = '[CH2]CCCC=C(O)C=O(6875)',
    structure = SMILES('[CH2]CCCC=C(O)C=O'),
    E0 = (-188.881,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3010,987.5,1337.5,450,1655,350,440,435,1725,3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2782.5,750,1395,475,1775,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.7398,0.0981452,-8.7639e-05,3.98142e-08,-7.25695e-12,-22541.6,35.1133], Tmin=(100,'K'), Tmax=(1310.35,'K')), NASAPolynomial(coeffs=[20.0797,0.0345915,-1.48874e-05,2.80053e-09,-1.95189e-13,-27997.8,-70.9561], Tmin=(1310.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-188.881,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-O2d(Cds-Cds)H) + radical(RCCJ)"""),
)

species(
    label = 'O=CC(O)=C1CCCC1(6876)',
    structure = SMILES('O=CC(O)=C1CCCC1'),
    E0 = (-336.91,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2782.5,750,1395,475,1775,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.153,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.157801,0.0623038,1.75013e-05,-7.00813e-08,3.12973e-11,-40362.8,27.2127], Tmin=(100,'K'), Tmax=(995.479,'K')), NASAPolynomial(coeffs=[21.504,0.0290162,-1.14254e-05,2.25349e-09,-1.6931e-13,-47213.4,-88.7356], Tmin=(995.479,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-336.91,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-O2d(Cds-Cds)H) + ring(methylenecyclopentane)"""),
)

species(
    label = 'O=CC1(O)[CH]CCCC1(6877)',
    structure = SMILES('O=CC1(O)[CH]CCCC1'),
    E0 = (-228.554,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,2782.5,750,1395,475,1775,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.301312,0.0616406,1.80647e-05,-6.25975e-08,2.63645e-11,-27338.4,28.779], Tmin=(100,'K'), Tmax=(1025.86,'K')), NASAPolynomial(coeffs=[17.6504,0.0396185,-1.64469e-05,3.18376e-09,-2.31428e-13,-33298.7,-67.0642], Tmin=(1025.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-228.554,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-OdCsH) + ring(Cyclohexane) + radical(CCJCO)"""),
)

species(
    label = 'O[C]C1CCCC1(6878)',
    structure = SMILES('O[C]C1CCCC1'),
    E0 = (176.665,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.29777,0.0404334,4.23891e-05,-8.46033e-08,3.54616e-11,21362.4,24.7071], Tmin=(100,'K'), Tmax=(962.401,'K')), NASAPolynomial(coeffs=[16.0103,0.026288,-8.8241e-06,1.62103e-09,-1.19359e-13,16353.7,-57.0176], Tmin=(962.401,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(176.665,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + ring(Cyclopentane) + radical(CH2_triplet)"""),
)

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

species(
    label = '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 = 'Ar(8)',
    structure = SMILES('[Ar]'),
    E0 = (-6.19426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,-745,4.3663], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,-745,4.3663], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.19426,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ar""", comment="""Thermo library: BurkeH2O2"""),
)

transitionState(
    label = 'TS1',
    E0 = (-67.7877,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-99.1686,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-77.605,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (75.3612,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (207.142,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (249.111,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (240.45,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (154.158,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (48.2843,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (214.529,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-54.9333,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-3.31564,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-45.2667,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-81.9431,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-122.316,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-131.492,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (108.563,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (127.469,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (53.3897,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-157.224,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (156.251,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-17.3185,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (-111.146,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (-52.6857,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (-164.135,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (-187.592,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (-227.857,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (179.395,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (48.2843,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (54.8516,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (56.8265,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (101.364,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (92.7028,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (147.024,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (-73.7542,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (244.719,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (252.63,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (-78.4569,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (-42.7246,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (-109.186,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (-157.982,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (-189.22,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (-98.0149,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (72.1557,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (160.581,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (-22.3456,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (-40.2519,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS48',
    E0 = (-116.155,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS49',
    E0 = (-188.937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS50',
    E0 = (-196.101,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS51',
    E0 = (179.564,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS52',
    E0 = (48.2843,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS53',
    E0 = (173.642,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS54',
    E0 = (63.5723,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS55',
    E0 = (105.022,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS56',
    E0 = (96.3606,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS57',
    E0 = (147.424,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS58',
    E0 = (-119.52,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS59',
    E0 = (241.23,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS60',
    E0 = (-158.199,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS61',
    E0 = (256.118,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS62',
    E0 = (-167.787,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS63',
    E0 = (-73.6453,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS64',
    E0 = (-118.226,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS65',
    E0 = (-117.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS66',
    E0 = (-82.9599,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS67',
    E0 = (-149.847,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS68',
    E0 = (-177.127,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS69',
    E0 = (-71.236,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS70',
    E0 = (209.144,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['H(3)(3)', 'S(547)(546)'],
    products = ['S(544)(543)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(25.1243,'m^3/(mol*s)'), n=1.86, Ea=(32.426,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO-DeNd_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction2',
    reactants = ['OCHCHO(46)(46)', '[CH]1CCCC1(3779)'],
    products = ['S(544)(543)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(16.1916,'m^3/(mol*s)'), n=1.29734, Ea=(31.9242,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CsJ] for rate rule [CO-DeH_O;CsJ-CsCsH]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['HCO(14)(15)', 'O=CC1CCCC1(6640)'],
    products = ['S(544)(543)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-CsH_O;CO_pri_rad]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['[CH]1CCCC1(3779)', '[O]C=C[O](3718)'],
    products = ['S(544)(543)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(5.59093e+07,'m^3/(mol*s)'), n=-0.206, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C_rad/H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)(3)', '[O]C(C=O)[C]1CCCC1(6641)'],
    products = ['S(544)(543)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(6.68468e+06,'m^3/(mol*s)'), n=-0.0135, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/Cs3;Y_rad] for rate rule [C_rad/Cs3;H_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction6',
    reactants = ['H(3)(3)', '[O]C(C=O)C1[CH]CCC1(6642)'],
    products = ['S(544)(543)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction7',
    reactants = ['H(3)(3)', '[O]C(C=O)C1C[CH]CC1(6643)'],
    products = ['S(544)(543)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction8',
    reactants = ['HCO(14)(15)', '[O][CH]C1CCCC1(6644)'],
    products = ['S(544)(543)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(3.7839e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_pri_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -3.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction9',
    reactants = ['H(3)(3)', '[O][C](C=O)C1CCCC1(6645)'],
    products = ['S(544)(543)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction10',
    reactants = ['H(3)(3)', '[O]C([C]=O)C1CCCC1(6646)'],
    products = ['S(544)(543)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.53107e+07,'m^3/(mol*s)'), n=-0.133333, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CO_rad/NonDe] for rate rule [H_rad;CO_rad/NonDe]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction11',
    reactants = ['S(544)(543)'],
    products = ['[O]C1OC1C1CCCC1(6647)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(7.785e+11,'s^-1'), n=0.342, Ea=(102.29,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonylbond_intra_H;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction12',
    reactants = ['S(544)(543)'],
    products = ['S(563)(562)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.70223e+09,'s^-1'), n=1.15155, Ea=(153.908,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_OneDe] for rate rule [R2H_S;O_rad_out;Cs_H_out_CO]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['S(544)(543)'],
    products = ['O=CC(O)[C]1CCCC1(6648)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(8.55591,'s^-1'), n=3.61, Ea=(111.957,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS_Cs;Y_rad_out;Cs_H_out_Cs2_cy5] + [R3H_SS_Cs;O_rad_out;Cs_H_out_Cs2] for rate rule [R3H_SS_Cs;O_rad_out;Cs_H_out_Cs2_cy5]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['S(544)(543)'],
    products = ['O=[C]C(O)C1CCCC1(6649)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(111914,'s^-1'), n=2.27675, Ea=(75.2806,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;O_rad_out;XH_out] for rate rule [R3H_SS_Cs;O_rad_out;CO_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['O=CC(O)C1[CH]CCC1(6650)'],
    products = ['S(544)(543)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(2960,'s^-1'), n=2.11, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 323 used for R4H_SSS;C_rad_out_H/NonDeC;O_H_out
Exact match found for rate rule [R4H_SSS;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['S(544)(543)'],
    products = ['O=CC(O)C1C[CH]CC1(6651)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.6e+11,'s^-1'), n=0, Ea=(25.7316,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(1000,'K'), comment="""Estimated using template [R5H_CCC;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5H_CCC;O_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['S(544)(543)'],
    products = ['[CH]1OOC1C1CCCC1(6652)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.503e+11,'s^-1'), n=0.221, Ea=(265.786,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_CO;carbonyl_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonyl_intra_H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CO(10)(11)', '[O]CC1CCCC1(6653)'],
    products = ['S(544)(543)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(0.118397,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_CO"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[O]C=COC1CCCC1(6654)'],
    products = ['S(544)(543)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond_H;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction20',
    reactants = ['S(545)(544)'],
    products = ['S(544)(543)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(605.045,'s^-1'), n=2.96, Ea=(147.747,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H]
Euclidian distance = 0
family: ketoenol
Ea raised from 145.8 to 147.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction21',
    reactants = ['O(4)(4)', 'S(439)(438)'],
    products = ['S(544)(543)'],
    transitionState = 'TS21',
    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/OneDeC;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction22',
    reactants = ['S(303)(302)', '[CH]1CCCC1(3779)'],
    products = ['S(545)(544)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(54.1828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CsJ] for rate rule [Ck_O;CsJ-CsCsH]
Euclidian distance = 1.41421356237
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction23',
    reactants = ['OC=C(O)[C]1CCCC1(6850)'],
    products = ['S(545)(544)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.65066e+09,'s^-1'), n=1.07167, Ea=(182.143,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;C_rad_out_Cs2_cy5;XH_out] + [R3H_SS_2Cd;C_rad_out_Cs2;XH_out] for rate rule [R3H_SS_2Cd;C_rad_out_Cs2_cy5;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction24',
    reactants = ['O[C]=C(O)C1CCCC1(6851)'],
    products = ['S(545)(544)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(4.96975e+09,'s^-1'), n=0.933333, Ea=(150.345,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleNd;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleNd;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction25',
    reactants = ['OC=C(O)C1[CH]CCC1(6852)'],
    products = ['S(545)(544)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(2960,'s^-1'), n=2.11, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_H/NonDeC;O_H_out] for rate rule [R4H_SS(Cd)S;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction26',
    reactants = ['S(563)(562)'],
    products = ['S(545)(544)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.11e+06,'s^-1','*|/',3), n=1.78, Ea=(113.721,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4H_SDS;O_rad_out;XH_out] for rate rule [R4H_SDS;O_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction27',
    reactants = ['OC=C(O)C1C[CH]CC1(6853)'],
    products = ['S(545)(544)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(0.0508,'s^-1'), n=3.24, Ea=(29.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5H_CCC;C_rad_out_H/NonDeC;XH_out] for rate rule [R5H_CCC(Cd);C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction28',
    reactants = ['OH(5)(5)', '[CH]=C([O])C1CCCC1(6854)'],
    products = ['S(545)(544)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(3.05166e+07,'m^3/(mol*s)'), n=0.045, Ea=(0.1046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;Y_rad] for rate rule [O_pri_rad;Cd_rad]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction29',
    reactants = ['H(3)(3)', '[O][C](C=O)C1CCCC1(6645)'],
    products = ['S(545)(544)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(7e+11,'cm^3/(mol*s)'), n=0.493, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2500,'K'), comment="""From training reaction 25 used for H_rad;O_rad/OneDe
Exact match found for rate rule [H_rad;O_rad/OneDe]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction30',
    reactants = ['S(302)(301)', '[CH]1CCCC1(3779)'],
    products = ['S(545)(544)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(2.79546e+07,'m^3/(mol*s)'), n=-0.206, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C_rad/H/NonDeC]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction31',
    reactants = ['H(3)(3)', '[O]C(=CO)[C]1CCCC1(6855)'],
    products = ['S(545)(544)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""From training reaction 123 used for H_rad;C_rad/OneDeCs2
Exact match found for rate rule [C_rad/OneDeCs2;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction32',
    reactants = ['H(3)(3)', '[O]C(=CO)C1[CH]CCC1(6856)'],
    products = ['S(545)(544)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction33',
    reactants = ['H(3)(3)', '[O]C(=CO)C1C[CH]CC1(6857)'],
    products = ['S(545)(544)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction34',
    reactants = ['H(3)(3)', '[O]C(=[C]O)C1CCCC1(6858)'],
    products = ['S(545)(544)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(5.78711e+07,'m^3/(mol*s)'), n=0.0433333, Ea=(0.458029,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction35',
    reactants = ['S(545)(544)'],
    products = ['OC1O[C]1C1CCCC1(6859)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(3.473e+12,'s^-1'), n=0.247, Ea=(231.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_secNd;radadd_intra] for rate rule [R3_D;doublebond_intra_secNd_HNd;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction36',
    reactants = ['[CH]=C(OO)C1CCCC1(6860)'],
    products = ['S(545)(544)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(3.01978e+11,'s^-1'), n=0, Ea=(107.111,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OOH;Y_rad_out] for rate rule [R2OOH_D;Cd_rad_out_H]
Euclidian distance = 2.2360679775
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction37',
    reactants = ['O(4)(4)', 'OC=[C]C1CCCC1(3775)'],
    products = ['S(545)(544)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction38',
    reactants = ['H(3)(3)', 'S(547)(546)'],
    products = ['S(545)(544)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(0.631752,'m^3/(mol*s)'), n=2.48, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Od_CO-DeH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction39',
    reactants = ['[O]CC(=O)C1CCCC1(6861)'],
    products = ['S(545)(544)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(1.27137e+08,'s^-1'), n=1.53496, Ea=(117.681,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_H/OneDe] for rate rule [R2H_S;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 = 'reaction40',
    reactants = ['O=C(CO)[C]1CCCC1(6862)'],
    products = ['S(545)(544)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(8.5e+08,'s^-1'), n=1.01, Ea=(163.594,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_1H] for rate rule [R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_H/NonDeO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction41',
    reactants = ['O=C(CO)C1[CH]CCC1(6863)'],
    products = ['S(545)(544)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(0.00310895,'s^-1'), n=4.065, Ea=(46.2541,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_1H] for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction42',
    reactants = ['O=C(CO)C1C[CH]CC1(6864)'],
    products = ['S(545)(544)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(0.1016,'s^-1'), n=3.24, Ea=(29.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5H_CCC;C_rad_out_H/NonDeC;Cs_H_out_1H] for rate rule [R5H_CC(O2d)CC;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction43',
    reactants = ['O=[C]C(O)C1CCCC1(6649)'],
    products = ['S(545)(544)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(1.29612e+11,'s^-1'), n=0.58375, Ea=(142.981,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HR!H)CJ;CJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction44',
    reactants = ['O[CH]C1=CCCCCO1(6865)'],
    products = ['S(545)(544)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond;R_O_C] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond;R_O_C]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction45',
    reactants = ['HCOH(T)(1710)', 'O=[C]C1CCCC1(6866)'],
    products = ['S(545)(544)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [CO_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction46',
    reactants = ['H(3)(3)', 'O=C=C(O)C1CCCC1(6867)'],
    products = ['S(563)(562)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(1.54607e+06,'m^3/(mol*s)'), n=0.466452, Ea=(32.4943,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 188 used for Ck_O;HJ
Exact match found for rate rule [Ck_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction47',
    reactants = ['O[C]=C(O)C1CCCC1(6851)'],
    products = ['S(563)(562)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(4.96519e+09,'s^-1'), n=1.05826, Ea=(162.779,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;XH_out] for rate rule [R2H_S;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction48',
    reactants = ['OC=C(O)[C]1CCCC1(6850)'],
    products = ['S(563)(562)'],
    transitionState = 'TS48',
    kinetics = Arrhenius(A=(7.87452e+08,'s^-1'), n=1.02383, Ea=(177.134,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;C_rad_out_Cs2_cy5;XH_out] + [R4H_SDS;C_rad_out_single;XH_out] for rate rule [R4H_SDS;C_rad_out_Cs2_cy5;O_H_out]
Euclidian distance = 4.12310562562
family: intra_H_migration"""),
)

reaction(
    label = 'reaction49',
    reactants = ['OC=C(O)C1[CH]CCC1(6852)'],
    products = ['S(563)(562)'],
    transitionState = 'TS49',
    kinetics = Arrhenius(A=(148.499,'s^-1'), n=2.47528, Ea=(59.2966,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5H;C_rad_out_H/NonDeC;XH_out] + [R5H_SSMS;C_rad_out_single;XH_out] for rate rule [R5H_SSMS;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction50',
    reactants = ['OC=C(O)C1C[CH]CC1(6853)'],
    products = ['S(563)(562)'],
    transitionState = 'TS50',
    kinetics = Arrhenius(A=(46.1,'s^-1'), n=3.21, Ea=(60.7935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H;C_rad_out_H/NonDeC;XH_out] for rate rule [R6H_RSSMS;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction51',
    reactants = ['OH(5)(5)', '[O]C=[C]C1CCCC1(3783)'],
    products = ['S(563)(562)'],
    transitionState = 'TS51',
    kinetics = Arrhenius(A=(3.05166e+07,'m^3/(mol*s)'), n=0.045, Ea=(0.1046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;Y_rad] for rate rule [O_pri_rad;Cd_rad]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction52',
    reactants = ['H(3)(3)', '[O][C](C=O)C1CCCC1(6645)'],
    products = ['S(563)(562)'],
    transitionState = 'TS52',
    kinetics = Arrhenius(A=(7e+11,'cm^3/(mol*s)'), n=0.493, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2500,'K'), comment="""From training reaction 25 used for H_rad;O_rad/OneDe
Exact match found for rate rule [H_rad;O_rad/OneDe]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction53',
    reactants = ['[CH]1CCCC1(3779)', '[O]C=[C]O(3717)'],
    products = ['S(563)(562)'],
    transitionState = 'TS53',
    kinetics = Arrhenius(A=(2.79546e+07,'m^3/(mol*s)'), n=-0.206, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C_rad/H/NonDeC] for rate rule [Cd_rad;C_rad/H/NonDeC]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction54',
    reactants = ['H(3)(3)', '[O]C=C(O)[C]1CCCC1(6868)'],
    products = ['S(563)(562)'],
    transitionState = 'TS54',
    kinetics = Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""From training reaction 123 used for H_rad;C_rad/OneDeCs2
Exact match found for rate rule [C_rad/OneDeCs2;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction55',
    reactants = ['H(3)(3)', '[O]C=C(O)C1[CH]CCC1(6869)'],
    products = ['S(563)(562)'],
    transitionState = 'TS55',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction56',
    reactants = ['H(3)(3)', '[O]C=C(O)C1C[CH]CC1(6870)'],
    products = ['S(563)(562)'],
    transitionState = 'TS56',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction57',
    reactants = ['H(3)(3)', '[O][C]=C(O)C1CCCC1(6871)'],
    products = ['S(563)(562)'],
    transitionState = 'TS57',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction58',
    reactants = ['S(563)(562)'],
    products = ['OC1([CH]O1)C1CCCC1(6872)'],
    transitionState = 'TS58',
    kinetics = Arrhenius(A=(2.42595e+10,'s^-1'), n=0.7335, Ea=(181.793,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_pri;radadd_intra] for rate rule [R3_D;doublebond_intra_pri_NdNd;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction59',
    reactants = ['OOC=[C]C1CCCC1(6873)'],
    products = ['S(563)(562)'],
    transitionState = 'TS59',
    kinetics = Arrhenius(A=(3.01978e+11,'s^-1'), n=0, Ea=(107.111,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OOH;Y_rad_out] for rate rule [R2OOH_D;Cd_rad_out_ND]
Euclidian distance = 2.2360679775
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction60',
    reactants = ['S(563)(562)'],
    products = ['[O]CC(=O)C1CCCC1(6861)'],
    transitionState = 'TS60',
    kinetics = Arrhenius(A=(4235.27,'s^-1'), n=2.8, Ea=(143.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond_CsC;R_O_H]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction61',
    reactants = ['O(4)(4)', '[CH]=C(O)C1CCCC1(6874)'],
    products = ['S(563)(562)'],
    transitionState = 'TS61',
    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 [Cd_pri_rad;O_birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction62',
    reactants = ['[CH2]CCCC=C(O)C=O(6875)'],
    products = ['S(563)(562)'],
    transitionState = 'TS62',
    kinetics = Arrhenius(A=(1.3294e+07,'s^-1'), n=0.933333, Ea=(21.0943,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS_D;doublebond_intra;radadd_intra_cs2H] for rate rule [R6_SSS_D;doublebond_intra_NdDe_pri;radadd_intra_cs2H]
Euclidian distance = 2.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction63',
    reactants = ['H(3)(3)', 'S(547)(546)'],
    products = ['S(563)(562)'],
    transitionState = 'TS63',
    kinetics = Arrhenius(A=(10.8137,'m^3/(mol*s)'), n=2.04, Ea=(26.5684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Od_CO-DeNd;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction64',
    reactants = ['H(3)(3)', 'O=CC(O)=C1CCCC1(6876)'],
    products = ['S(563)(562)'],
    transitionState = 'TS64',
    kinetics = Arrhenius(A=(79.4414,'m^3/(mol*s)'), n=1.619, Ea=(6.89175,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsCs_Cds-OneDe;HJ] for rate rule [Cds-CsCs_Cds-COOs;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction65',
    reactants = ['O=CC(O)[C]1CCCC1(6648)'],
    products = ['S(563)(562)'],
    transitionState = 'TS65',
    kinetics = Arrhenius(A=(8.2e+09,'s^-1'), n=0.65, Ea=(131.378,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2H_S;C_rad_out_Cs2;Cs_H_out_OneDe] for rate rule [R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_CO]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction66',
    reactants = ['O=[C]C(O)C1CCCC1(6649)'],
    products = ['S(563)(562)'],
    transitionState = 'TS66',
    kinetics = Arrhenius(A=(1.43381e+07,'s^-1'), n=1.70481, Ea=(158.036,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_NonDe] for rate rule [R2H_S;CO_rad_out;Cs_H_out_NDMustO]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction67',
    reactants = ['O=CC(O)C1[CH]CCC1(6650)'],
    products = ['S(563)(562)'],
    transitionState = 'TS67',
    kinetics = Arrhenius(A=(2.76e-23,'s^-1'), n=10.17, Ea=(56.5677,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_OneDe] for rate rule [R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_CO]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction68',
    reactants = ['O=CC(O)C1C[CH]CC1(6651)'],
    products = ['S(563)(562)'],
    transitionState = 'TS68',
    kinetics = Arrhenius(A=(0.00181,'s^-1'), n=4.25, Ea=(37.9489,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_single;Cs_H_out_OneDe] for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_CO]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction69',
    reactants = ['O=CC1(O)[CH]CCCC1(6877)'],
    products = ['S(563)(562)'],
    transitionState = 'TS69',
    kinetics = Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-R!HR!H)CJ;CsJ;C] for rate rule [cCs(-R!HR!H)CJ;CsJ-CsH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction70',
    reactants = ['HCO(14)(15)', 'O[C]C1CCCC1(6878)'],
    products = ['S(563)(562)'],
    transitionState = 'TS70',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [CO_pri_rad;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '499',
    isomers = [
        'S(544)(543)',
        'S(545)(544)',
        'S(563)(562)',
    ],
    reactants = [
        ('H(3)(3)', 'S(547)(546)'),
        ('O(4)(4)', 'S(439)(438)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '499',
    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,
)

