species(
    label = '[O]C(=O)O[CH]CCC=O(21317)',
    structure = SMILES('[O]C(=O)O[CH]CCC=O'),
    E0 = (-337.685,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,180,180,180,180,881.851,1334.74,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.157936,'amu*angstrom^2'), symmetry=1, barrier=(3.63125,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157936,'amu*angstrom^2'), symmetry=1, barrier=(3.63125,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157936,'amu*angstrom^2'), symmetry=1, barrier=(3.63125,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157936,'amu*angstrom^2'), symmetry=1, barrier=(3.63125,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157936,'amu*angstrom^2'), symmetry=1, barrier=(3.63125,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.45413,0.0837102,-9.63927e-05,6.12021e-08,-1.60865e-11,-40491.3,31.6689], Tmin=(100,'K'), Tmax=(911.785,'K')), NASAPolynomial(coeffs=[11.4048,0.0356711,-1.73644e-05,3.42073e-09,-2.43979e-13,-42488.3,-20.1506], Tmin=(911.785,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-337.685,'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(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + group(Cds-OdOsOs) + radical(OC=OOJ) + radical(CCsJOC(O))"""),
)

species(
    label = 'CO2(13)',
    structure = SMILES('O=C=O'),
    E0 = (-403.131,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([459.166,1086.67,1086.68,2300.05],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0095,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1622.99,'J/mol'), sigma=(3.941,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.2779,0.00275783,7.12787e-06,-1.07855e-08,4.14228e-12,-48475.6,5.97856], Tmin=(100,'K'), Tmax=(988.185,'K')), NASAPolynomial(coeffs=[4.55071,0.00290728,-1.14643e-06,2.25798e-10,-1.69526e-14,-48986,-1.45662], Tmin=(988.185,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-403.131,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(62.3585,'J/(mol*K)'), label="""CO2""", comment="""Thermo library: BurkeH2O2"""),
)

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]C1([O])OC1CCC=O(22223)',
    structure = SMILES('[O]C1([O])OC1CCC=O'),
    E0 = (-162.989,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.685471,0.0834973,-0.000126423,1.14547e-07,-3.97416e-11,-19493.7,31.2218], Tmin=(100,'K'), Tmax=(906.133,'K')), NASAPolynomial(coeffs=[3.52466,0.0446874,-1.86793e-05,3.27399e-09,-2.12242e-13,-18929.5,23.7567], Tmin=(906.133,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-162.989,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + ring(Ethylene_oxide) + radical(CCOJ) + radical(CCOJ)"""),
)

species(
    label = '[O]C(=O)OC1CCC1[O](22224)',
    structure = SMILES('[O]C(=O)OC1CCC1[O]'),
    E0 = (-245.389,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.888255,0.0505218,1.304e-05,-5.56676e-08,2.49905e-11,-29385.5,29.2817], Tmin=(100,'K'), Tmax=(995.945,'K')), NASAPolynomial(coeffs=[18.2703,0.0229857,-9.15833e-06,1.81154e-09,-1.36221e-13,-34944.5,-65.0318], Tmin=(995.945,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-245.389,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-OdOsOs) + ring(Cyclobutane) + radical(OC=OOJ) + radical(CC(C)OJ)"""),
)

species(
    label = '[O]C1CC[CH]OC(=O)O1(22158)',
    structure = SMILES('[O]C1CC[CH]OC(=O)O1'),
    E0 = (-365.329,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.896272,0.0155493,0.00018298,-2.88546e-07,1.23154e-10,-43778,30.1176], Tmin=(100,'K'), Tmax=(914.026,'K')), NASAPolynomial(coeffs=[40.5526,-0.0207296,1.72496e-05,-3.36256e-09,2.12468e-13,-56761.3,-189.002], Tmin=(914.026,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-365.329,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-OdOsOs) + ring(Cycloheptane) + radical(CCOJ) + radical(CCsJOC(O))"""),
)

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(=O)OC=CCC=O(22225)',
    structure = SMILES('[O]C(=O)OC=CCC=O'),
    E0 = (-423.122,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,2782.5,750,1395,475,1775,1000,180,180,180,328.798,791.671,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.150952,'amu*angstrom^2'), symmetry=1, barrier=(3.47068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150952,'amu*angstrom^2'), symmetry=1, barrier=(3.47068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150952,'amu*angstrom^2'), symmetry=1, barrier=(3.47068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150952,'amu*angstrom^2'), symmetry=1, barrier=(3.47068,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (129.091,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.290057,0.0684964,-4.58529e-05,6.25038e-09,2.69108e-12,-50745.3,30.1603], Tmin=(100,'K'), Tmax=(1130.61,'K')), NASAPolynomial(coeffs=[20.36,0.0193454,-9.6384e-06,1.9933e-09,-1.48051e-13,-56680.3,-75.3065], Tmin=(1130.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-423.122,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + group(Cds-OdOsOs) + radical(OC=OOJ)"""),
)

species(
    label = '[O][C]=O(669)',
    structure = SMILES('[O][C]=O'),
    E0 = (31.9507,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0095,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.90478,-0.000175995,8.15126e-06,-1.13656e-08,4.4768e-12,3848.25,8.04855], Tmin=(100,'K'), Tmax=(975.388,'K')), NASAPolynomial(coeffs=[5.59398,-0.00122084,7.11747e-07,-9.7712e-11,3.97995e-15,3238.91,-1.49318], Tmin=(975.388,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(31.9507,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(OJC=O) + radical((O)CJOH)"""),
)

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])=O(829)',
    structure = SMILES('C=COC([O])=O'),
    E0 = (-287.834,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,522.936,522.938,522.965,522.968,522.976,522.986,522.988,523.027],'cm^-1')),
        HinderedRotor(inertia=(0.0879649,'amu*angstrom^2'), symmetry=1, barrier=(17.0711,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0879765,'amu*angstrom^2'), symmetry=1, barrier=(17.0711,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (87.0541,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.74633,0.0392955,-1.55306e-05,-1.6453e-08,1.11615e-11,-34528,18.6159], Tmin=(100,'K'), Tmax=(964.016,'K')), NASAPolynomial(coeffs=[15.6904,0.00592744,-1.71678e-06,3.46704e-10,-2.92847e-14,-38354.5,-54.0475], Tmin=(964.016,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-287.834,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-O2d)H) + group(Cds-CdsOsH) + group(Cds-OdOsOs) + group(Cds-CdsHH) + radical(OC=OOJ)"""),
)

species(
    label = '[O]C(=O)OC[CH]CC=O(22226)',
    structure = SMILES('[O]C(=O)OC[CH]CC=O'),
    E0 = (-331.711,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,200,800,900,1000,1100,1200,1300,1400,1500,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.08567,0.0684635,-5.94337e-05,2.80595e-08,-5.67023e-12,-39794.4,32.4119], Tmin=(100,'K'), Tmax=(1134.98,'K')), NASAPolynomial(coeffs=[10.0914,0.0367248,-1.74875e-05,3.42112e-09,-2.43177e-13,-41838.6,-12.1757], Tmin=(1134.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-331.711,'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(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + group(Cds-OdOsOs) + radical(CCJCO) + radical(OC=OOJ)"""),
)

species(
    label = '[O]C(=O)OCC[CH]C=O(22227)',
    structure = SMILES('[O]C=CCCOC([O])=O'),
    E0 = (-388.361,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.199396,0.0706388,-4.25378e-05,-1.93294e-09,7.2264e-12,-46560.8,32.8015], Tmin=(100,'K'), Tmax=(1011.07,'K')), NASAPolynomial(coeffs=[19.6291,0.0205717,-8.02013e-06,1.52412e-09,-1.10833e-13,-51859.7,-67.9238], Tmin=(1011.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-388.361,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdOsOs) + radical(OC=OOJ) + radical(C=COJ)"""),
)

species(
    label = '[O]C(=O)OCCC[C]=O(22228)',
    structure = SMILES('[O]C(=O)OCCC[C]=O'),
    E0 = (-371.652,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.729146,0.0775118,-8.53914e-05,5.39431e-08,-1.43819e-11,-44586.4,32.0266], Tmin=(100,'K'), Tmax=(892.413,'K')), NASAPolynomial(coeffs=[9.69351,0.0373312,-1.78539e-05,3.4897e-09,-2.47805e-13,-46186.4,-10.2009], Tmin=(892.413,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-371.652,'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(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + group(Cds-OdOsOs) + radical(CCCJ=O) + radical(OC=OOJ)"""),
)

species(
    label = 'O=CC[CH][CH]OC(=O)O(22229)',
    structure = SMILES('O=CC[CH][CH]OC(=O)O'),
    E0 = (-381.532,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.19572,0.0828324,-8.31503e-05,4.20669e-08,-8.52497e-12,-45750,34.5998], Tmin=(100,'K'), Tmax=(1184.66,'K')), NASAPolynomial(coeffs=[16.6314,0.0273371,-1.28825e-05,2.52356e-09,-1.80053e-13,-49644.1,-47.478], Tmin=(1184.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-381.532,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + group(Cds-OdOsOs) + radical(CCJCO) + radical(CCsJOC(O))"""),
)

species(
    label = 'O=C[CH]C[CH]OC(=O)O(22230)',
    structure = SMILES('[O]C=CC[CH]OC(=O)O'),
    E0 = (-438.182,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.455666,0.0822139,-5.64199e-05,-6.86418e-10,9.78933e-12,-52526.5,34.1491], Tmin=(100,'K'), Tmax=(977.835,'K')), NASAPolynomial(coeffs=[25.1311,0.0129291,-4.41323e-06,8.60903e-10,-6.70561e-14,-59222,-97.3682], Tmin=(977.835,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-438.182,'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(O2s-(Cds-Cd)H) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdOsOs) + radical(C=COJ) + radical(CCsJOC(O))"""),
)

species(
    label = 'O=[C]CC[CH]OC(=O)O(22231)',
    structure = SMILES('O=[C]CC[CH]OC(=O)O'),
    E0 = (-421.473,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0146865,0.0899012,-0.000102595,6.00194e-08,-1.40417e-11,-50549.8,33.5791], Tmin=(100,'K'), Tmax=(1035.47,'K')), NASAPolynomial(coeffs=[15.9409,0.0283789,-1.3473e-05,2.64028e-09,-1.88365e-13,-53848,-43.8107], Tmin=(1035.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-421.473,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + group(Cds-OdOsOs) + radical(CCsJOC(O)) + radical(CCCJ=O)"""),
)

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]O[C]1OO1(22232)',
    structure = SMILES('O=CCC[CH]O[C]1OO1'),
    E0 = (32.0479,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.187599,0.089155,-0.000118561,8.91541e-08,-2.73158e-11,3986.84,32.7568], Tmin=(100,'K'), Tmax=(794.612,'K')), NASAPolynomial(coeffs=[10.9928,0.0347597,-1.58723e-05,2.99481e-09,-2.06845e-13,2269.76,-16.8871], Tmin=(794.612,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(32.0479,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-OsOsOsH) + group(Cds-OdCsH) + ring(dioxirane) + radical(CCsJOCs) + radical(Cs_P)"""),
)

species(
    label = '[O][C]1OC(CCC=O)O1(22233)',
    structure = SMILES('[O][C]1OC(CCC=O)O1'),
    E0 = (-166.689,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.82898,0.0426057,-1.23939e-05,-2.58239e-09,9.68998e-13,-20078.3,21.7629], Tmin=(100,'K'), Tmax=(2223.21,'K')), NASAPolynomial(coeffs=[33.3333,0.0149065,-1.08327e-05,2.08534e-09,-1.33423e-13,-39470.7,-158.26], Tmin=(2223.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-166.689,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'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-(Cds-O2d)CsHH) + group(Cs-OsOsOsH) + group(Cds-OdCsH) + ring(Cyclobutane) + radical(Cs_P) + radical(OCOJ)"""),
)

species(
    label = '[O]C(=O)OC1CC[CH]O1(22234)',
    structure = SMILES('[O]C(=O)OC1CC[CH]O1'),
    E0 = (-363.019,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.949761,0.0497994,1.88934e-05,-7.00855e-08,3.40485e-11,-43535.2,26.1793], Tmin=(100,'K'), Tmax=(914.648,'K')), NASAPolynomial(coeffs=[18.518,0.0182543,-3.64051e-06,4.70626e-10,-3.23261e-14,-48643.2,-67.3652], Tmin=(914.648,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-363.019,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-OdOsOs) + ring(Tetrahydrofuran) + radical(CCsJOCs) + radical(OC=OOJ)"""),
)

species(
    label = 'O=C1O[CH]CC[CH]OO1(22140)',
    structure = SMILES('O=C1O[CH]CC[CH]OO1'),
    E0 = (-208.622,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.03561,0.0348038,8.50092e-05,-1.42324e-07,5.78451e-11,-24957.3,25.9714], Tmin=(100,'K'), Tmax=(968.549,'K')), NASAPolynomial(coeffs=[23.5094,0.0178536,-6.23111e-06,1.34912e-09,-1.13781e-13,-32869,-100.103], Tmin=(968.549,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-208.622,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdOsOs) + ring(Cyclooctane) + radical(CCsJOC(O)) + radical(CCsJOOC)"""),
)

species(
    label = 'O=CCC=COC(=O)O(22235)',
    structure = SMILES('O=CCC=COC(=O)O'),
    E0 = (-666.871,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0127702,0.0706139,-3.29508e-05,-1.45521e-08,1.12175e-11,-80047.7,30.6743], Tmin=(100,'K'), Tmax=(1055.63,'K')), NASAPolynomial(coeffs=[22.9297,0.0188595,-9.2606e-06,1.9688e-09,-1.50785e-13,-86840.8,-90.3857], Tmin=(1055.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-666.871,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + group(Cds-OdOsOs)"""),
)

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])=O(10701)',
    structure = SMILES('CC[CH]OC([O])=O'),
    E0 = (-231.106,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,914.286,1028.57,1142.86,1257.14,1371.43,1485.71,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4032.06,'J/mol'), sigma=(6.35526,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=629.80 K, Pc=35.64 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.99639,0.0618375,-5.52714e-05,2.50611e-08,-4.55185e-12,-27684,25.428], Tmin=(100,'K'), Tmax=(1316.41,'K')), NASAPolynomial(coeffs=[14.306,0.0213956,-9.18963e-06,1.72416e-09,-1.19959e-13,-31188.2,-42.4424], Tmin=(1316.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-231.106,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) + radical(CCsJOC(O))"""),
)

species(
    label = '[CH2]C(CC=O)OC([O])=O(22236)',
    structure = SMILES('[CH2]C(CC=O)OC([O])=O'),
    E0 = (-333.746,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,200,800,914.286,1028.57,1142.86,1257.14,1371.43,1485.71,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.377752,0.0859601,-0.000105828,7.36116e-08,-2.12237e-11,-40015.4,31.8761], Tmin=(100,'K'), Tmax=(835.408,'K')), NASAPolynomial(coeffs=[10.5923,0.0370506,-1.8007e-05,3.52776e-09,-2.50209e-13,-41722.1,-15.5662], Tmin=(835.408,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-333.746,'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(O2s-(Cds-O2d)H) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + group(Cds-OdOsOs) + radical(CJC(C)OC) + radical(OC=OOJ)"""),
)

species(
    label = 'O=CCCC1OC(=O)O1(22160)',
    structure = SMILES('O=CCCC1OC(=O)O1'),
    E0 = (-629.922,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.1352,0.0451409,2.31305e-05,-6.0151e-08,2.46808e-11,-75643.4,29.2628], Tmin=(100,'K'), Tmax=(1029.4,'K')), NASAPolynomial(coeffs=[16.5991,0.0271976,-1.2136e-05,2.4606e-09,-1.84042e-13,-81060.2,-56.636], Tmin=(1029.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-629.922,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + group(Cds-OdOsOs) + ring(Cyclobutane)"""),
)

species(
    label = 'C=COC[CH]OC([O])=O(22237)',
    structure = SMILES('C=COC[CH]OC([O])=O'),
    E0 = (-296.089,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3025,407.5,1350,352.5,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.62843,0.0884504,-7.59142e-05,1.88902e-08,3.31622e-12,-35432.6,32.5814], Tmin=(100,'K'), Tmax=(971.06,'K')), NASAPolynomial(coeffs=[25.0051,0.0123439,-3.89522e-06,7.13602e-10,-5.38667e-14,-41801,-97.4902], Tmin=(971.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-296.089,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-CdsOsH) + group(Cds-OdOsOs) + group(Cds-CdsHH) + radical(OC=OOJ) + radical(CCsJOC(O))"""),
)

species(
    label = '[O]C(=O)O[CH]CC=CO(22238)',
    structure = SMILES('[O]C(=O)O[CH]CC=CO'),
    E0 = (-335.896,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3025,407.5,1350,352.5,3615,1277.5,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180,180,180,881.736,1318.06,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.157375,'amu*angstrom^2'), symmetry=1, barrier=(3.61836,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157375,'amu*angstrom^2'), symmetry=1, barrier=(3.61836,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157375,'amu*angstrom^2'), symmetry=1, barrier=(3.61836,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157375,'amu*angstrom^2'), symmetry=1, barrier=(3.61836,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157375,'amu*angstrom^2'), symmetry=1, barrier=(3.61836,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.30439,0.0953782,-0.000101327,5.04499e-08,-9.39858e-12,-40189.8,36.2736], Tmin=(100,'K'), Tmax=(1474.17,'K')), NASAPolynomial(coeffs=[27.0835,0.00749327,-8.5415e-07,1.69529e-11,1.4707e-15,-47379.8,-107.697], Tmin=(1474.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-335.896,'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(O2s-(Cds-Cd)H) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdOsOs) + radical(CCsJOC(O)) + radical(OC=OOJ)"""),
)

species(
    label = 'CO3t1(671)',
    structure = SMILES('[O]C([O])=O'),
    E0 = (-60.3782,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([180,620.881,889.217,889.555,890.434,1871.84],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (60.0089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.36989,0.0105617,-1.27477e-06,-7.37855e-09,3.82335e-12,-7236.21,10.2409], Tmin=(100,'K'), Tmax=(995.95,'K')), NASAPolynomial(coeffs=[7.17794,0.00288737,-1.19279e-06,2.48518e-10,-1.94626e-14,-8372.65,-10.0125], Tmin=(995.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-60.3782,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CO3t1""", comment="""Thermo library: primaryThermoLibrary"""),
)

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]O[CH]CCC=O(21587)',
    structure = SMILES('O=[C]O[CH]CCC=O'),
    E0 = (-145.618,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1855,455,950,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,200,800,1200,1600],'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 = 3,
    opticalIsomers = 1,
    molecularWeight = (114.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.523115,0.080269,-9.82527e-05,6.46939e-08,-1.72038e-11,-17391.8,29.7244], Tmin=(100,'K'), Tmax=(912.986,'K')), NASAPolynomial(coeffs=[12.3526,0.02844,-1.30978e-05,2.51199e-09,-1.76347e-13,-19551.8,-26.269], Tmin=(912.986,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-145.618,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'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) + radical((O)CJOCC)"""),
)

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 = (-337.685,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-162.989,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-245.389,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-241.805,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-204.594,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-242.066,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-250.462,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (-222.927,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-210.073,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-241.035,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-286.808,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-254.276,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-261.297,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (51.0228,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (32.2653,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-166.689,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-279.528,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-208.622,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-312.712,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (7.40734,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-175.119,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-329.401,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (17.7111,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (-192.03,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (160.734,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (97.3872,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[O]C(=O)O[CH]CCC=O(21317)'],
    products = ['CO2(13)', '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(=O)O[CH]CCC=O(21317)'],
    products = ['[O]C1([O])OC1CCC=O(22223)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.44049e+09,'s^-1'), n=0.679905, Ea=(174.696,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_csHNd] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_csHNd]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic
Ea raised from 173.7 to 174.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['[O]C(=O)O[CH]CCC=O(21317)'],
    products = ['[O]C(=O)OC1CCC1[O](22224)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2.13771e+06,'s^-1'), n=1.58803, Ea=(92.2965,'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 87.4 to 92.3 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['[O]C(=O)O[CH]CCC=O(21317)'],
    products = ['[O]C1CC[CH]OC(=O)O1(22158)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(6.6502e+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
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', '[O]C(=O)OC=CCC=O(22225)'],
    products = ['[O]C(=O)O[CH]CCC=O(21317)'],
    transitionState = 'TS5',
    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 = 'reaction6',
    reactants = ['[O][C]=O(669)', 'O=CCCC=O(5767)'],
    products = ['[O]C(=O)O[CH]CCC=O(21317)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(8e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'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 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CH2CHO(40)', 'C=COC([O])=O(829)'],
    products = ['[O]C(=O)O[CH]CCC=O(21317)'],
    transitionState = 'TS7',
    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 = 'reaction8',
    reactants = ['[O]C(=O)OC[CH]CC=O(22226)'],
    products = ['[O]C(=O)O[CH]CCC=O(21317)'],
    transitionState = 'TS8',
    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 = 'reaction9',
    reactants = ['[O]C(=O)O[CH]CCC=O(21317)'],
    products = ['[O]C(=O)OCC[CH]C=O(22227)'],
    transitionState = 'TS9',
    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 = 'reaction10',
    reactants = ['[O]C(=O)O[CH]CCC=O(21317)'],
    products = ['[O]C(=O)OCCC[C]=O(22228)'],
    transitionState = 'TS10',
    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 = 'reaction11',
    reactants = ['[O]C(=O)O[CH]CCC=O(21317)'],
    products = ['O=CC[CH][CH]OC(=O)O(22229)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(2.39199e+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 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[O]C(=O)O[CH]CCC=O(21317)'],
    products = ['O=C[CH]C[CH]OC(=O)O(22230)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(99056.2,'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 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[O]C(=O)O[CH]CCC=O(21317)'],
    products = ['O=[C]CC[CH]OC(=O)O(22231)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.94199e+06,'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
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[O][C]=O(669)', '[O][CH]CCC=O(5764)'],
    products = ['[O]C(=O)O[CH]CCC=O(21317)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction15',
    reactants = ['[O]C(=O)O[CH]CCC=O(21317)'],
    products = ['O=CCC[CH]O[C]1OO1(22232)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.55936e+11,'s^-1'), n=0.551275, Ea=(369.951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[O]C(=O)O[CH]CCC=O(21317)'],
    products = ['[O][C]1OC(CCC=O)O1(22233)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(9.46839e+08,'s^-1'), n=0.920995, Ea=(170.996,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_csHCs] for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_csHCs]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic
Ea raised from 168.1 to 171.0 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction17',
    reactants = ['[O]C(=O)O[CH]CCC=O(21317)'],
    products = ['[O]C(=O)OC1CC[CH]O1(22234)'],
    transitionState = 'TS17',
    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 = 'reaction18',
    reactants = ['[O]C(=O)O[CH]CCC=O(21317)'],
    products = ['O=C1O[CH]CC[CH]OO1(22140)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.1298e+13,'s^-1'), n=0.287, Ea=(129.064,'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
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic
Ea raised from 122.8 to 129.1 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction19',
    reactants = ['[O]C(=O)O[CH]CCC=O(21317)'],
    products = ['O=CCC=COC(=O)O(22235)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(8.50442e+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 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction20',
    reactants = ['CO(12)', 'CC[CH]OC([O])=O(10701)'],
    products = ['[O]C(=O)O[CH]CCC=O(21317)'],
    transitionState = 'TS20',
    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 = 'reaction21',
    reactants = ['[CH2]C(CC=O)OC([O])=O(22236)'],
    products = ['[O]C(=O)O[CH]CCC=O(21317)'],
    transitionState = 'TS21',
    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 = 'reaction22',
    reactants = ['[O]C(=O)O[CH]CCC=O(21317)'],
    products = ['O=CCCC1OC(=O)O1(22160)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(3.24e+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
Multiplied by reaction path degeneracy 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C=COC[CH]OC([O])=O(22237)'],
    products = ['[O]C(=O)O[CH]CCC=O(21317)'],
    transitionState = 'TS23',
    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 = 'reaction24',
    reactants = ['[O]C(=O)O[CH]CC=CO(22238)'],
    products = ['[O]C(=O)O[CH]CCC=O(21317)'],
    transitionState = 'TS24',
    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 = 'reaction25',
    reactants = ['CO3t1(671)', '[CH]CCC=O(18484)'],
    products = ['[O]C(=O)O[CH]CCC=O(21317)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(4067.11,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Birad] for rate rule [O_rad/OneDe;Birad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction26',
    reactants = ['O(4)', 'O=[C]O[CH]CCC=O(21587)'],
    products = ['[O]C(=O)O[CH]CCC=O(21317)'],
    transitionState = 'TS26',
    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 [CO_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '3724',
    isomers = [
        '[O]C(=O)O[CH]CCC=O(21317)',
    ],
    reactants = [
        ('CO2(13)', 'O=CCCC=O(5767)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3724',
    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,
)

