species(
    label = '[O]C(C=O)O[CH]CCC=O(21346)',
    structure = SMILES('[O]C(C=O)O[CH]CCC=O'),
    E0 = (-260.784,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2695,2870,700,800,1380,1410,450,500,1750,1800,900,1100,1380,1390,370,380,2900,435,3025,407.5,1350,352.5,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.672771,0.111873,-0.000164242,1.39252e-07,-4.78689e-11,-31205.5,40.5753], Tmin=(100,'K'), Tmax=(792.115,'K')), NASAPolynomial(coeffs=[10.1752,0.0471488,-2.28453e-05,4.39926e-09,-3.05919e-13,-32612.1,-7.2624], Tmin=(792.115,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-260.784,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(CCsJOCs) + radical(C=OCOJ)"""),
)

species(
    label = 'OCHCHO(48)',
    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 = 'O=CCCC=O(5767)',
    structure = SMILES('O=CCCC=O'),
    E0 = (-309.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2695,2870,700,800,1380,1410,450,500,1750,1800,900,1100,180],'cm^-1')),
        HinderedRotor(inertia=(0.18601,'amu*angstrom^2'), symmetry=1, barrier=(4.27673,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.186498,'amu*angstrom^2'), symmetry=1, barrier=(4.28796,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.186203,'amu*angstrom^2'), symmetry=1, barrier=(4.28117,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3653.08,'J/mol'), sigma=(5.8998,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=570.60 K, Pc=40.36 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.98042,0.0494518,-6.06096e-05,5.52155e-08,-2.1639e-11,-37204.9,20.2227], Tmin=(100,'K'), Tmax=(774.657,'K')), NASAPolynomial(coeffs=[2.99129,0.0355848,-1.7014e-05,3.28724e-09,-2.30123e-13,-37102,17.2786], Tmin=(774.657,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-309.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + group(Cds-OdCsH)"""),
)

species(
    label = '[O]C1OC1O[CH]CCC=O(21630)',
    structure = SMILES('[O]C1OC1O[CH]CCC=O'),
    E0 = (-208.47,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.662161,0.108229,-0.000146138,1.13313e-07,-3.52408e-11,-24910.7,37.2157], Tmin=(100,'K'), Tmax=(869.585,'K')), NASAPolynomial(coeffs=[11.6869,0.0425894,-1.76725e-05,3.141e-09,-2.07855e-13,-26724.4,-18.7147], Tmin=(869.585,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-208.47,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + ring(Ethylene_oxide) + radical(CCsJOCs) + radical(CCOJ)"""),
)

species(
    label = '[O]C(C=O)OC1CCC1[O](21631)',
    structure = SMILES('[O]C(C=O)OC1CCC1[O]'),
    E0 = (-155.016,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.133644,0.0785209,-5.08891e-05,1.1688e-08,3.43825e-13,-18485,37.8719], Tmin=(100,'K'), Tmax=(1192.82,'K')), NASAPolynomial(coeffs=[18.4237,0.0327469,-1.40212e-05,2.6483e-09,-1.85583e-13,-24082.8,-59.8359], Tmin=(1192.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-155.016,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + ring(Cyclobutane) + radical(C=OCOJ) + radical(CC(C)OJ)"""),
)

species(
    label = '[O]C1OC(CCC=O)C1[O](21632)',
    structure = SMILES('[O]C1OC(CCC=O)C1[O]'),
    E0 = (-179.738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.180402,0.0833078,-7.43023e-05,3.87763e-08,-8.52658e-12,-21479.4,34.4049], Tmin=(100,'K'), Tmax=(1076.5,'K')), NASAPolynomial(coeffs=[11.3696,0.0417314,-1.63695e-05,2.8989e-09,-1.94613e-13,-23888.4,-20.4014], Tmin=(1076.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-179.738,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + ring(Oxetane) + radical(CC(C)OJ) + radical(CCOJ)"""),
)

species(
    label = '[O]C1CC[CH]OC(C=O)O1(21628)',
    structure = SMILES('[O]C1CC[CH]OC(C=O)O1'),
    E0 = (-285.319,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0360005,0.0433767,0.000115345,-2.13897e-07,9.46583e-11,-34132.5,35.7875], Tmin=(100,'K'), Tmax=(918.021,'K')), NASAPolynomial(coeffs=[37.4973,-0.00590123,9.67576e-06,-1.95113e-09,1.19535e-13,-45812.1,-167.889], Tmin=(918.021,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-285.319,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + ring(Cycloheptane) + radical(CCOJ) + radical(CCsJOCs)"""),
)

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

species(
    label = '[O]C(C=O)OC=CCC=O(21633)',
    structure = SMILES('[O]C(C=O)OC=CCC=O'),
    E0 = (-358.302,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2695,2870,700,800,1380,1410,450,500,1750,1800,900,1100,1380,1390,370,380,2900,435,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (143.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.466468,0.0831549,-5.65185e-05,8.5224e-09,3.23822e-12,-42920.2,37.8797], Tmin=(100,'K'), Tmax=(1099.26,'K')), NASAPolynomial(coeffs=[22.7956,0.0241892,-1.10991e-05,2.22917e-09,-1.63839e-13,-49586,-83.6052], Tmin=(1099.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-358.302,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(C=OCOJ)"""),
)

species(
    label = 'O=CCC[CH]OC(=O)C=O(21634)',
    structure = SMILES('O=CCC[CH]OC(=O)C=O'),
    E0 = (-438.136,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2695,2870,700,800,1380,1410,450,500,1750,1800,900,1100,3025,407.5,1350,352.5,200,800,914.286,1028.57,1142.86,1257.14,1371.43,1485.71,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (143.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.146158,0.0967835,-0.000107503,4.766e-08,6.19166e-12,-52568.4,33.9023], Tmin=(100,'K'), Tmax=(551.613,'K')), NASAPolynomial(coeffs=[9.13589,0.04899,-2.48413e-05,4.92591e-09,-3.5052e-13,-53824.8,-6.5188], Tmin=(551.613,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-438.136,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(CCsJOC(O))"""),
)

species(
    label = '[O]C=C[O](2537)',
    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 = 'CH2CHO(40)',
    structure = SMILES('[CH2]C=O'),
    E0 = (1.22925,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,526.75,532.597,975.94,1639.13,1641.45],'cm^-1')),
        HinderedRotor(inertia=(0.00114821,'amu*angstrom^2'), symmetry=1, barrier=(2.1986,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (43.0446,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.66874,0.0096233,1.60617e-05,-2.87682e-08,1.2503e-11,219.438,12.5694], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.91637,0.0088465,-3.14955e-06,5.05413e-10,-3.01305e-14,-1047.8,-6.1065], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(1.22925,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CH2CHO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=COC([O])C=O(4448)',
    structure = SMILES('C=COC([O])C=O'),
    E0 = (-223.014,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,3010,987.5,1337.5,450,1655,395.683,395.684,395.684,395.684],'cm^-1')),
        HinderedRotor(inertia=(0.155228,'amu*angstrom^2'), symmetry=1, barrier=(17.2463,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155228,'amu*angstrom^2'), symmetry=1, barrier=(17.2463,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155228,'amu*angstrom^2'), symmetry=1, barrier=(17.2463,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (101.081,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.00601,0.0537223,-2.51884e-05,-1.57828e-08,1.2524e-11,-26703.6,26.2799], Tmin=(100,'K'), Tmax=(956.967,'K')), NASAPolynomial(coeffs=[18.3103,0.0104879,-3.02614e-06,5.48842e-10,-4.23992e-14,-31347.8,-63.403], Tmin=(956.967,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-223.014,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=OCOJ)"""),
)

species(
    label = 'HCO(16)',
    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=CCC[CH]OC=O(18676)',
    structure = SMILES('O=CCC[CH]OC=O'),
    E0 = (-343.299,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2695,2870,700,800,1380,1410,450,500,1750,1800,900,1100,3025,407.5,1350,352.5,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (115.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.984844,0.071077,-6.77199e-05,3.62702e-08,-8.30577e-12,-41184.8,28.4337], Tmin=(100,'K'), Tmax=(1018.39,'K')), NASAPolynomial(coeffs=[9.65664,0.0370164,-1.75519e-05,3.42896e-09,-2.43762e-13,-42951,-13.5607], Tmin=(1018.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-343.299,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(CCsJOC(O)H)"""),
)

species(
    label = '[O]C(C=O)OC[CH]CC=O(21635)',
    structure = SMILES('[O]C(C=O)OC[CH]CC=O'),
    E0 = (-241.338,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2695,2870,700,800,1380,1410,450,500,1750,1800,900,1100,1380,1390,370,380,2900,435,3025,407.5,1350,352.5,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.786743,0.084352,-5.62839e-05,-5.2316e-08,8.1411e-11,-28924.5,38.5966], Tmin=(100,'K'), Tmax=(482.535,'K')), NASAPolynomial(coeffs=[7.66213,0.0507916,-2.48035e-05,4.83287e-09,-3.39982e-13,-29860.8,7.61007], Tmin=(482.535,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-241.338,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(CCJCO) + radical(C=OCOJ)"""),
)

species(
    label = 'O=CCC[CH]O[C](O)C=O(21636)',
    structure = SMILES('[O]C=C(O)O[CH]CCC=O'),
    E0 = (-346.406,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.19139,0.12637,-0.000153149,8.90895e-08,-1.97865e-11,-41431.6,37.9558], Tmin=(100,'K'), Tmax=(1118.22,'K')), NASAPolynomial(coeffs=[28.6627,0.0160027,-5.10337e-06,8.28122e-10,-5.4246e-14,-48332.1,-114.346], Tmin=(1118.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-346.406,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsCs) + group(Cds-OdCsH) + group(Cds-CdsOsH) + radical(CCsJOC(O)) + radical(C=COJ)"""),
)

species(
    label = '[O][C](C=O)OCCCC=O(21637)',
    structure = SMILES('[O]C=C([O])OCCCC=O'),
    E0 = (-398.871,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.19387,0.107366,-0.00011334,5.98005e-08,-1.23608e-11,-47780.2,36.3157], Tmin=(100,'K'), Tmax=(1182.41,'K')), NASAPolynomial(coeffs=[22.6974,0.026544,-1.081e-05,1.99186e-09,-1.38176e-13,-53430.1,-82.9489], Tmin=(1182.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-398.871,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsCs) + group(Cds-OdCsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=COJ)"""),
)

species(
    label = '[O]C(C=O)OCC[CH]C=O(21638)',
    structure = SMILES('[O]C=CCCOC([O])C=O'),
    E0 = (-297.988,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.350499,0.0932601,-8.85514e-05,4.34718e-08,-8.60972e-12,-35681.1,39.6859], Tmin=(100,'K'), Tmax=(1208.03,'K')), NASAPolynomial(coeffs=[17.5632,0.0339444,-1.48993e-05,2.82578e-09,-1.98049e-13,-40009.1,-50.1228], Tmin=(1208.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-297.988,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + radical(C=OCOJ) + radical(C=COJ)"""),
)

species(
    label = 'O=[C]C(O)O[CH]CCC=O(21639)',
    structure = SMILES('O=[C]C(O)O[CH]CCC=O'),
    E0 = (-349.846,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.808612,0.114489,-0.000167473,1.39159e-07,-4.69824e-11,-41911.9,40.9631], Tmin=(100,'K'), Tmax=(774.875,'K')), NASAPolynomial(coeffs=[11.4558,0.0452858,-2.21041e-05,4.27609e-09,-2.98429e-13,-43635.7,-13.9359], Tmin=(774.875,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-349.846,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(CsCJ=O) + radical(CCsJOCs)"""),
)

species(
    label = '[O]C(C=O)OCCC[C]=O(21640)',
    structure = SMILES('[O]C(C=O)OCCC[C]=O'),
    E0 = (-281.279,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.45597,0.10798,-0.000160789,1.40849e-07,-4.9738e-11,-33679.2,41.1685], Tmin=(100,'K'), Tmax=(806.246,'K')), NASAPolynomial(coeffs=[8.29658,0.0495138,-2.40262e-05,4.62096e-09,-3.2068e-13,-34601.7,3.85959], Tmin=(806.246,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-281.279,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(C=OCOJ) + radical(CCCJ=O)"""),
)

species(
    label = '[O]C([C]=O)OCCCC=O(21641)',
    structure = SMILES('[O]C([C]=O)OCCCC=O'),
    E0 = (-286.569,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.320537,0.105263,-0.000155054,1.38215e-07,-5.00857e-11,-34320.6,40.5413], Tmin=(100,'K'), Tmax=(793.453,'K')), NASAPolynomial(coeffs=[7.07543,0.0524553,-2.58768e-05,5.02307e-09,-3.50857e-13,-35005.6,9.65037], Tmin=(793.453,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-286.569,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(C=OCOJ) + radical(CsCJ=O)"""),
)

species(
    label = 'O=CC[CH][CH]OC(O)C=O(21642)',
    structure = SMILES('O=CC[CH][CH]OC(O)C=O'),
    E0 = (-304.615,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.508708,0.106837,-0.000140829,1.05107e-07,-3.2244e-11,-36481.3,41.7192], Tmin=(100,'K'), Tmax=(790.211,'K')), NASAPolynomial(coeffs=[11.9505,0.0437682,-2.11098e-05,4.10352e-09,-2.88946e-13,-38450.4,-15.4553], Tmin=(790.211,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-304.615,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(CCJCO) + radical(CCsJOCs)"""),
)

species(
    label = 'O=C[CH]C[CH]OC(O)C=O(21643)',
    structure = SMILES('[O]C=CC[CH]OC(O)C=O'),
    E0 = (-361.265,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.0727,0.10533,-0.000111411,5.8885e-08,-1.22019e-11,-43262.2,40.9431], Tmin=(100,'K'), Tmax=(1178.73,'K')), NASAPolynomial(coeffs=[22.2119,0.0263146,-1.086e-05,2.01566e-09,-1.40376e-13,-48751.5,-75.2205], Tmin=(1178.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-361.265,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + radical(C=COJ) + radical(CCsJOCs)"""),
)

species(
    label = 'O=[C]CC[CH]OC(O)C=O(21644)',
    structure = SMILES('O=[C]CC[CH]OC(O)C=O'),
    E0 = (-344.556,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.95581,0.117362,-0.000173839,1.4275e-07,-4.7113e-11,-41270.1,41.6315], Tmin=(100,'K'), Tmax=(794.231,'K')), NASAPolynomial(coeffs=[12.7044,0.042294,-2.0223e-05,3.8665e-09,-2.67614e-13,-43242.2,-19.8791], Tmin=(794.231,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-344.556,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(CCsJOCs)"""),
)

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

species(
    label = 'O=CCC[CH]OC1[CH]OO1(21645)',
    structure = SMILES('O=CCC[CH]OC1[CH]OO1'),
    E0 = (4.79931,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.656454,0.112185,-0.000163923,1.41608e-07,-4.98838e-11,735.505,34.3095], Tmin=(100,'K'), Tmax=(786.165,'K')), NASAPolynomial(coeffs=[9.0046,0.0512456,-2.51674e-05,4.8774e-09,-3.40558e-13,-419.377,-7.65916], Tmin=(786.165,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(4.79931,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + ring(12dioxetane) + radical(CCsJOO) + radical(CCsJOCs)"""),
)

species(
    label = '[O]C(C=O)OC1CC[CH]O1(21646)',
    structure = SMILES('[O]C(C=O)OC1CC[CH]O1'),
    E0 = (-272.646,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0381876,0.0767384,-4.25682e-05,-3.93572e-09,8.9592e-12,-32639.6,34.3587], Tmin=(100,'K'), Tmax=(941.544,'K')), NASAPolynomial(coeffs=[16.7201,0.0311588,-1.02459e-05,1.70712e-09,-1.14114e-13,-36902,-51.0702], Tmin=(941.544,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-272.646,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + ring(Tetrahydrofuran) + radical(CCsJOCs) + radical(C=OCOJ)"""),
)

species(
    label = '[O]C1[CH]OC(CCC=O)O1(21613)',
    structure = SMILES('[O]C1[CH]OC(CCC=O)O1'),
    E0 = (-296.251,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0785508,0.0871058,-8.19408e-05,3.02069e-08,1.16132e-12,-35481.1,32.5744], Tmin=(100,'K'), Tmax=(803.2,'K')), NASAPolynomial(coeffs=[16.6429,0.0252756,-6.51798e-06,8.44565e-10,-4.55189e-14,-38858.9,-48.7384], Tmin=(803.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-296.251,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + ring(1,3-Dioxolane) + radical(CCsJOCs) + radical(CCOJ)"""),
)

species(
    label = 'O=CC1O[CH]CC[CH]OO1(21647)',
    structure = SMILES('O=CC1O[CH]CC[CH]OO1'),
    E0 = (-58.039,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.208679,0.068966,-1.95654e-05,-1.76362e-08,9.31989e-12,-6831.98,31.369], Tmin=(100,'K'), Tmax=(1131.9,'K')), NASAPolynomial(coeffs=[16.7912,0.0388837,-1.7493e-05,3.40233e-09,-2.43144e-13,-12412.8,-58.7566], Tmin=(1131.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-58.039,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + ring(Cyclooctane) + radical(CCsJOCs) + radical(CCsJOOC)"""),
)

species(
    label = 'O=CCCCOC(=O)C=O(21648)',
    structure = SMILES('O=CCCCOC(=O)C=O'),
    E0 = (-632.063,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.804422,0.0827086,-5.55063e-05,-2.95822e-08,5.40976e-11,-75917,32.1314], Tmin=(100,'K'), Tmax=(492.578,'K')), NASAPolynomial(coeffs=[6.22582,0.0562033,-2.81427e-05,5.58861e-09,-3.99454e-13,-76663.7,7.65781], Tmin=(492.578,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-632.063,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-OdCsH) + group(Cds-O2d(Cds-O2d)H)"""),
)

species(
    label = 'O=CCC=COC(O)C=O(21649)',
    structure = SMILES('O=CCC=COC(O)C=O'),
    E0 = (-602.035,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.66775,0.0856466,-5.13749e-05,-1.09008e-09,7.30718e-12,-72225.4,37.8196], Tmin=(100,'K'), Tmax=(1065.25,'K')), NASAPolynomial(coeffs=[24.1556,0.0247742,-1.11965e-05,2.26366e-09,-1.68147e-13,-79348.9,-92.1201], Tmin=(1065.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-602.035,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + group(Cds-OdCsH)"""),
)

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

species(
    label = 'CC[CH]OC([O])C=O(11385)',
    structure = SMILES('CC[CH]OC([O])C=O'),
    E0 = (-154.204,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1380,1390,370,380,2900,435,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.115,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4151.12,'J/mol'), sigma=(6.90853,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=648.40 K, Pc=28.57 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.502678,0.08203,-9.28545e-05,6.02845e-08,-1.63462e-11,-18424.9,32.0965], Tmin=(100,'K'), Tmax=(883.502,'K')), NASAPolynomial(coeffs=[10.3183,0.03759,-1.74039e-05,3.35091e-09,-2.35836e-13,-20159.3,-14.0422], Tmin=(883.502,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-154.204,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCsJOCs) + radical(C=OCOJ)"""),
)

species(
    label = '[O]CO[CH]CCC=O(18420)',
    structure = SMILES('[O]CO[CH]CCC=O'),
    E0 = (-150.288,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (116.115,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4131.84,'J/mol'), sigma=(6.87814,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=645.38 K, Pc=28.81 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.532062,0.0805118,-8.18898e-05,4.61145e-08,-1.08573e-11,-17954.1,29.9699], Tmin=(100,'K'), Tmax=(1006.42,'K')), NASAPolynomial(coeffs=[11.4247,0.037218,-1.73615e-05,3.36867e-09,-2.38656e-13,-20146.5,-22.6499], Tmin=(1006.42,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-150.288,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(OCOJ) + radical(CCsJOCs)"""),
)

species(
    label = '[CH2]C(CC=O)OC([O])C=O(21650)',
    structure = SMILES('[CH2]C(CC=O)OC([O])C=O'),
    E0 = (-241.281,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2695,2870,700,800,1380,1410,450,500,1750,1800,900,1100,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.770576,0.116,-0.000179734,1.58533e-07,-5.56751e-11,-28858.2,40.8857], Tmin=(100,'K'), Tmax=(815.498,'K')), NASAPolynomial(coeffs=[9.24537,0.049134,-2.41157e-05,4.64282e-09,-3.21664e-13,-29902,-1.77626], Tmin=(815.498,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-241.281,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(CJC(C)OC) + radical(C=OCOJ)"""),
)

species(
    label = 'O=CCCC1OC(C=O)O1(21350)',
    structure = SMILES('O=CCCC1OC(C=O)O1'),
    E0 = (-536.441,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.161165,0.0752351,-4.87055e-05,1.44878e-08,-1.69021e-12,-64373,35.4149], Tmin=(100,'K'), Tmax=(1985.36,'K')), NASAPolynomial(coeffs=[24.0836,0.0270374,-1.22906e-05,2.25997e-09,-1.5046e-13,-73871.9,-96.4031], Tmin=(1985.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-536.441,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdCsH) + ring(Cyclobutane)"""),
)

species(
    label = 'C=COC[CH]OC([O])C=O(21651)',
    structure = SMILES('C=COC[CH]OC([O])C=O'),
    E0 = (-219.187,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,180,180,180,180,1552.13,1600,2933.33,3200],'cm^-1')),
        HinderedRotor(inertia=(0.148036,'amu*angstrom^2'), symmetry=1, barrier=(3.40365,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148036,'amu*angstrom^2'), symmetry=1, barrier=(3.40365,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148036,'amu*angstrom^2'), symmetry=1, barrier=(3.40365,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148036,'amu*angstrom^2'), symmetry=1, barrier=(3.40365,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148036,'amu*angstrom^2'), symmetry=1, barrier=(3.40365,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.148036,'amu*angstrom^2'), symmetry=1, barrier=(3.40365,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.36622,0.111683,-0.000124693,6.90453e-08,-1.4879e-11,-26163.4,40.1127], Tmin=(100,'K'), Tmax=(1139.87,'K')), NASAPolynomial(coeffs=[23.5471,0.0242576,-9.64665e-06,1.75925e-09,-1.21571e-13,-31843,-83.3411], Tmin=(1139.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-219.187,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsOsOsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCsJOCs) + radical(C=OCOJ)"""),
)

species(
    label = '[O]C(C=O)O[CH]CC=CO(21652)',
    structure = SMILES('[O]C(C=O)O[CH]CC=CO'),
    E0 = (-258.995,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.40192,0.111283,-0.000125494,7.00917e-08,-1.51699e-11,-30948.9,41.4927], Tmin=(100,'K'), Tmax=(1138.53,'K')), NASAPolynomial(coeffs=[23.9195,0.0223197,-8.2839e-06,1.45809e-09,-9.89447e-14,-36714.6,-83.9532], Tmin=(1138.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-258.995,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + radical(CCsJOCs) + radical(C=OCOJ)"""),
)

species(
    label = 'O=C[CH]OO[CH]CCC=O(21348)',
    structure = SMILES('O=C[CH]OO[CH]CCC=O'),
    E0 = (-94.7129,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,500,795,815,3000,3050,390,425,1340,1360,335,370,2695,2870,700,800,1380,1410,450,500,1750,1800,900,1100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.549148,0.0926592,-5.32414e-05,-9.95231e-08,1.33667e-10,-11284.5,34.1298], Tmin=(100,'K'), Tmax=(461.237,'K')), NASAPolynomial(coeffs=[8.4606,0.0543537,-2.72231e-05,5.32249e-09,-3.73714e-13,-12336.7,-1.41068], Tmin=(461.237,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-94.7129,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(OCJC=O) + radical(CCsJOOC)"""),
)

species(
    label = '[O]C(=CO)O[CH]CCC=O(21653)',
    structure = SMILES('O=CCC[CH]OC(=O)[CH]O'),
    E0 = (-406.689,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,3615,1277.5,1000,3000,3050,390,425,1340,1360,335,370,200,800,900,1000,1100,1200,1300,1400,1500,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (144.125,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.642338,0.110201,-0.000149703,1.18061e-07,-3.84836e-11,-48753.8,38.2288], Tmin=(100,'K'), Tmax=(744.234,'K')), NASAPolynomial(coeffs=[11.0667,0.0472664,-2.28527e-05,4.4267e-09,-3.10358e-13,-50496.6,-14.8014], Tmin=(744.234,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-406.689,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(OCJC=O) + radical(CCsJOC(O))"""),
)

species(
    label = '[O]C([O])C=O(3622)',
    structure = SMILES('[O]C([O])C=O'),
    E0 = (-50.3449,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,2782.5,750,1395,475,1775,1000,1931.96,4000],'cm^-1')),
        HinderedRotor(inertia=(0.430052,'amu*angstrom^2'), symmetry=1, barrier=(9.88775,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0355,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.79889,0.0291308,-4.02657e-05,3.53069e-08,-1.27174e-11,-6014.46,19.0664], Tmin=(100,'K'), Tmax=(803.679,'K')), NASAPolynomial(coeffs=[4.59224,0.0158863,-7.48538e-06,1.42862e-09,-9.89574e-14,-6163.24,11.6742], Tmin=(803.679,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-50.3449,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + radical(C=OCOJ) + radical(C=OCOJ)"""),
)

species(
    label = '[CH]CCC=O(18484)',
    structure = SMILES('[CH]CCC=O'),
    E0 = (221.112,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,338.309,338.317,1520,1520.03],'cm^-1')),
        HinderedRotor(inertia=(0.00147232,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.09193,'amu*angstrom^2'), symmetry=1, barrier=(7.47087,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0919401,'amu*angstrom^2'), symmetry=1, barrier=(7.47082,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.39867,0.0383489,-2.66828e-05,1.05264e-08,-1.89984e-12,26648.5,18.3896], Tmin=(100,'K'), Tmax=(1182.31,'K')), NASAPolynomial(coeffs=[5.79639,0.0268536,-1.20987e-05,2.30283e-09,-1.60963e-13,25845.1,1.42861], Tmin=(1182.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(221.112,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCJ2_triplet)"""),
)

species(
    label = 'O(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'O=C[CH]O[CH]CCC=O(21509)',
    structure = SMILES('[O]C=CO[CH]CCC=O'),
    E0 = (-189.27,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2995,3025,975,1000,1300,1375,400,500,1630,1680,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.126,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.94434,0.108029,-0.000114756,5.77094e-08,-1.08923e-11,-22530.4,37.2941], Tmin=(100,'K'), Tmax=(1449.06,'K')), NASAPolynomial(coeffs=[29.3295,0.0101475,-1.47361e-06,8.97152e-11,-2.12137e-15,-30381,-120.999], Tmin=(1449.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-189.27,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(CCsJOC(O))"""),
)

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

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

transitionState(
    label = 'TS1',
    E0 = (-260.784,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-158.493,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-155.016,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-179.738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-164.903,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-139.774,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-193.918,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (-260.784,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-185.642,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-216.89,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-132.554,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-106.876,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-103.05,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-133.172,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-185.503,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-164.133,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-201.674,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-209.906,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-177.374,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-184.395,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (0.226036,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (4.99867,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (-202.626,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (-202.626,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (-58.039,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (-197.384,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (-235.81,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (84.309,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (35.7997,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (-82.6538,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (-252.499,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (94.6127,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (-115.128,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (219.087,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (-260.784,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (170.767,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (53.7353,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['OCHCHO(48)', 'O=CCCC=O(5767)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['[O]C1OC1O[CH]CCC=O(21630)'],
    transitionState = 'TS2',
    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 = 'reaction3',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['[O]C(C=O)OC1CCC1[O](21631)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2.13771e+06,'s^-1'), n=1.58803, Ea=(105.768,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_csHNd] for rate rule [R5_SS_CO;carbonylbond_intra_H;radadd_intra_csHNd]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic
Ea raised from 101.2 to 105.8 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['[O]C1OC(CCC=O)C1[O](21632)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(2.13771e+06,'s^-1'), n=1.58803, Ea=(81.0457,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_csHNd] for rate rule [R5_SS_CO;carbonylbond_intra_H;radadd_intra_csHNd]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic
Ea raised from 77.5 to 81.0 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction5',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['[O]C1CC[CH]OC(C=O)O1(21628)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(3.3251e+11,'s^-1'), n=0.157, Ea=(95.8805,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R7plus;multiplebond_intra;radadd_intra_O] + [R8;multiplebond_intra;radadd_intra] for rate rule [R8;carbonylbond_intra_H;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction6',
    reactants = ['H(3)', '[O]C(C=O)OC=CCC=O(21633)'],
    products = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3.72e+08,'cm^3/(mol*s)'), n=1.477, Ea=(6.73624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2825 used for Cds-CsH_Cds-OsH;HJ
Exact match found for rate rule [Cds-CsH_Cds-OsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['H(3)', 'O=CCC[CH]OC(=O)C=O(21634)'],
    products = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    transitionState = 'TS7',
    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 = 'reaction8',
    reactants = ['[O]C=C[O](2537)', 'O=CCCC=O(5767)'],
    products = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.6e+10,'cm^3/(mol*s)'), n=1.39, Ea=(67.9652,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: R_Addition_MultipleBond
Ea raised from 67.7 to 68.0 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction9',
    reactants = ['CH2CHO(40)', 'C=COC([O])C=O(4448)'],
    products = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(0.0114756,'m^3/(mol*s)'), n=2.44484, Ea=(36.1431,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds;CsJ-OneDeHH] for rate rule [Cds-HH_Cds-OsH;CsJ-COHH]
Euclidian distance = 1.41421356237
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction10',
    reactants = ['HCO(16)', 'O=CCC[CH]OC=O(18676)'],
    products = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    transitionState = 'TS10',
    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-NdH_O;CO_pri_rad]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[O]C(C=O)OC[CH]CC=O(21635)'],
    products = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(5.4e-20,'s^-1'), n=9.13, Ea=(108.784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 341 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['O=CCC[CH]O[C](O)C=O(21636)'],
    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 = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['[O][C](C=O)OCCCC=O(21637)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.2544e+06,'s^-1'), n=1.86276, Ea=(157.734,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_H/NonDeC;XH_out] for rate rule [R3H_SS_O;C_rad_out_H/NonDeC;XH_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['[O]C(C=O)OCC[CH]C=O(21638)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(6.82e+09,'s^-1'), n=0.73, Ea=(127.612,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_1H;Cs_H_out_H/OneDe] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeO;Cs_H_out_H/CO]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['O=[C]C(O)O[CH]CCC=O(21639)'],
    transitionState = 'TS15',
    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 = 'reaction16',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['[O]C(C=O)OCCC[C]=O(21640)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(27900,'s^-1'), n=1.97, Ea=(96.6504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_H/NonDeO;XH_out] for rate rule [R4H_SSS;C_rad_out_H/NonDeO;CO_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['[O]C([C]=O)OCCCC=O(21641)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(0.164999,'s^-1'), n=3.35583, Ea=(59.1095,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_H/NonDeC;XH_out] for rate rule [R4H_SSS_OCs;C_rad_out_H/NonDeC;CO_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['O=CC[CH][CH]OC(O)C=O(21642)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.19599e+09,'s^-1'), n=0.63, Ea=(50.8774,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5HJ_3;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['O=C[CH]C[CH]OC(O)C=O(21643)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(49528.1,'s^-1'), n=1.95205, Ea=(83.4098,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;Y_rad_out;Cs_H_out_H/OneDe] for rate rule [R6HJ_3;O_rad_out;Cs_H_out_H/CO]
Euclidian distance = 1.73205080757
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['O=[C]CC[CH]OC(O)C=O(21644)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(970995,'s^-1'), n=0.905106, Ea=(76.3888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7Hall;O_rad_out;XH_out] for rate rule [R7HJ_3;O_rad_out;CO_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[O]C=C[O](2537)', '[O][CH]CCC=O(5764)'],
    products = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.49215e+07,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction22',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['O=CCC[CH]OC1[CH]OO1(21645)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.503e+11,'s^-1'), n=0.221, Ea=(265.782,'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 = 'reaction23',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['[O]C(C=O)OC1CC[CH]O1(21646)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(4.64e+06,'s^-1'), n=1.15, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_csHNd] for rate rule [R5_SS_CO;carbonyl_intra_H;radadd_intra_csHO]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['[O]C1[CH]OC(CCC=O)O1(21613)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(4.64e+06,'s^-1'), n=1.15, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_csHCs] for rate rule [R5_SS_CO;carbonyl_intra_H;radadd_intra_csHCs]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['O=CC1O[CH]CC[CH]OO1(21647)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(5.649e+12,'s^-1'), n=0.287, Ea=(202.745,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;carbonyl_intra_H;radadd_intra] for rate rule [R8_linear;carbonyl_intra_H;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic
Ea raised from 197.3 to 202.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction26',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['O=CCCCOC(=O)C=O(21648)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['O=CCC=COC(O)C=O(21649)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction28',
    reactants = ['CO(12)', 'CC[CH]OC([O])C=O(11385)'],
    products = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 4 used for CO;C_pri/NonDeC
Exact match found for rate rule [CO;C_pri/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_CO"""),
)

reaction(
    label = 'reaction29',
    reactants = ['CO(12)', '[O]CO[CH]CCC=O(18420)'],
    products = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    transitionState = 'TS29',
    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 = 'reaction30',
    reactants = ['[CH2]C(CC=O)OC([O])C=O(21650)'],
    products = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(2.95289e+09,'s^-1'), n=1, Ea=(158.627,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CsJ-HH;C] + [cCs(-HR!H)CJ;CsJ;C] for rate rule [cCs(-HR!H)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    products = ['O=CCCC1OC(C=O)O1(21350)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Opri_rad]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction32',
    reactants = ['C=COC[CH]OC([O])C=O(21651)'],
    products = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 7 used for R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C
Exact match found for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[O]C(C=O)O[CH]CC=CO(21652)'],
    products = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(605.045,'s^-1'), n=2.96, Ea=(143.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_H;R_O_H]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction34',
    reactants = ['O=C[CH]OO[CH]CCC=O(21348)'],
    products = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond_H;R_O_R]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction35',
    reactants = ['[O]C(=CO)O[CH]CCC=O(21653)'],
    products = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(605.045,'s^-1'), n=2.96, Ea=(145.905,'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 145.7 to 145.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction36',
    reactants = ['[O]C([O])C=O(3622)', '[CH]CCC=O(18484)'],
    products = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(2711.41,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction37',
    reactants = ['O(4)', 'O=C[CH]O[CH]CCC=O(21509)'],
    products = ['[O]C(C=O)O[CH]CCC=O(21346)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/OneDeO;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '3758',
    isomers = [
        '[O]C(C=O)O[CH]CCC=O(21346)',
    ],
    reactants = [
        ('OCHCHO(48)', 'O=CCCC=O(5767)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3758',
    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,
)

