species(
    label = 'C=C([O])O[C](CCCC)CCOO(29151)',
    structure = SMILES('[CH2]C(=O)O[C](CCCC)CCOO'),
    E0 = (-270.976,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,360,370,350,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.53183,0.156732,-0.0001846,1.34535e-07,-4.23735e-11,-32367.6,53.6465], Tmin=(100,'K'), Tmax=(756.338,'K')), NASAPolynomial(coeffs=[11.1477,0.0843872,-4.1125e-05,8.07212e-09,-5.73089e-13,-34436.9,-8.52941], Tmin=(756.338,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-270.976,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CJCO) + radical(C2CsJOC(O)C)"""),
)

species(
    label = 'CH2CO(28)',
    structure = SMILES('C=C=O'),
    E0 = (-60.8183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'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=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-60.8183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CH2CO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CCCCC(=O)CCOO(16766)',
    structure = SMILES('CCCCC(=O)CCOO'),
    E0 = (-419.494,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,375,552.5,462.5,1710,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (146.184,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4468.5,'J/mol'), sigma=(7.51027,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=697.97 K, Pc=23.94 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.021909,0.106478,-5.11605e-05,-1.11163e-07,1.3815e-10,-50327.2,35.0186], Tmin=(100,'K'), Tmax=(471.151,'K')), NASAPolynomial(coeffs=[8.18504,0.0687158,-3.25389e-05,6.25288e-09,-4.36324e-13,-51454.8,-2.15787], Tmin=(471.151,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-419.494,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs)"""),
)

species(
    label = '[CH2]C1([O])OC1(CCCC)CCOO(29262)',
    structure = SMILES('[CH2]C1([O])OC1(CCCC)CCOO'),
    E0 = (-128.855,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.74978,0.166996,-0.000180193,1.05139e-07,-2.45496e-11,-15215.6,49.605], Tmin=(100,'K'), Tmax=(1043.03,'K')), NASAPolynomial(coeffs=[25.0067,0.0567129,-2.15896e-05,3.76337e-09,-2.50613e-13,-21214.3,-90.3392], Tmin=(1043.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-128.855,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(669.315,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CJC(O)2C) + radical(CC(C)(O)OJ)"""),
)

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

species(
    label = '[CH2]C(=O)OC(=CCCC)CCOO(29263)',
    structure = SMILES('[CH2]C(=O)OC(=CCCC)CCOO'),
    E0 = (-373.691,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,350,440,435,1725,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3000,3100,440,815,1455,1000,300,800,800,800,800,800,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (187.213,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.25925,0.145288,-0.000142975,7.78407e-08,-1.78003e-11,-44725.5,50.6001], Tmin=(100,'K'), Tmax=(1030.9,'K')), NASAPolynomial(coeffs=[17.3445,0.0692248,-3.23018e-05,6.27096e-09,-4.44434e-13,-48767.5,-44.5738], Tmin=(1030.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-373.691,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(=O)OC(=CCOO)CCCC(29264)',
    structure = SMILES('[CH2]C(=O)OC(=CCOO)CCCC'),
    E0 = (-368.134,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,350,440,435,1725,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3000,3100,440,815,1455,1000,300,800,800,800,800,800,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (187.213,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.13358,0.143592,-0.000141608,7.84619e-08,-1.84133e-11,-44062.6,50.5367], Tmin=(100,'K'), Tmax=(1002.1,'K')), NASAPolynomial(coeffs=[15.9696,0.0713305,-3.34428e-05,6.50257e-09,-4.61132e-13,-47690.8,-36.8388], Tmin=(1002.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-368.134,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + radical(CJCO)"""),
)

species(
    label = 'C=[C][O](173)',
    structure = SMILES('[CH2][C]=O'),
    E0 = (160.185,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,539.612,539.669],'cm^-1')),
        HinderedRotor(inertia=(0.000578908,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.39563,0.0101365,2.30741e-06,-8.97566e-09,3.68242e-12,19290.3,10.0703], Tmin=(100,'K'), Tmax=(1068.9,'K')), NASAPolynomial(coeffs=[6.35055,0.00638951,-2.69368e-06,5.4221e-10,-4.02476e-14,18240.9,-6.33602], Tmin=(1068.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.185,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CsCJ=O) + radical(CJC=O)"""),
)

species(
    label = 'npropyl(83)',
    structure = SMILES('[CH2]CC'),
    E0 = (87.0621,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.0928812,'amu*angstrom^2'), symmetry=1, barrier=(2.13552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.092914,'amu*angstrom^2'), symmetry=1, barrier=(2.13628,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (43.0877,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2218.31,'J/mol'), sigma=(4.982,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.02815,0.0147023,2.4051e-05,-3.66738e-08,1.38611e-11,10512.1,12.4699], Tmin=(100,'K'), Tmax=(984.464,'K')), NASAPolynomial(coeffs=[6.16543,0.0184495,-6.79029e-06,1.23049e-09,-8.63866e-14,9095.06,-6.67607], Tmin=(984.464,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(87.0621,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), label="""npropyl""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C(=O)OC(=C)CCOO(29265)',
    structure = SMILES('[CH2]C(=O)OC(=C)CCOO'),
    E0 = (-291.239,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,350,440,435,1725,200,800,914.286,1028.57,1142.86,1257.14,1371.43,1485.71,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (145.133,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.512811,0.105374,-0.000114288,6.75776e-08,-1.6536e-11,-34870.6,37.3662], Tmin=(100,'K'), Tmax=(975.388,'K')), NASAPolynomial(coeffs=[14.1802,0.0451184,-2.16225e-05,4.24097e-09,-3.02131e-13,-37736.8,-33.1525], Tmin=(975.388,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-291.239,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsOs) + group(Cds-OdCsOs) + group(Cds-CdsHH) + radical(CJCO)"""),
)

species(
    label = 'CH2OOH(35)',
    structure = SMILES('[CH2]OO'),
    E0 = (52.1952,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(2.16183,'amu*angstrom^2'), symmetry=1, barrier=(49.7048,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (47.0333,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3467.13,'J/mol'), sigma=(3.69,'angstroms'), dipoleMoment=(1.7,'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=[5.83127,-0.00351771,4.54551e-05,-5.66903e-08,2.21633e-11,6061.87,-0.579143], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[6.98746,0.00900484,-3.24367e-06,5.24325e-10,-3.13587e-14,5012.58,-10.2619], Tmin=(1000,'K'), Tmax=(2500,'K'))], Tmin=(200,'K'), Tmax=(2500,'K'), E0=(52.1952,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), label="""CH2OOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C(=O)OC(=C)CCCC(29266)',
    structure = SMILES('[CH2]C(=O)OC(=C)CCCC'),
    E0 = (-250.477,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,350,440,435,1725,180,180,180,180,906.208,1304.18,1600,1800,3000,3200],'cm^-1')),
        HinderedRotor(inertia=(0.157872,'amu*angstrom^2'), symmetry=1, barrier=(3.6298,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157872,'amu*angstrom^2'), symmetry=1, barrier=(3.6298,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157872,'amu*angstrom^2'), symmetry=1, barrier=(3.6298,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157872,'amu*angstrom^2'), symmetry=1, barrier=(3.6298,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157872,'amu*angstrom^2'), symmetry=1, barrier=(3.6298,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157872,'amu*angstrom^2'), symmetry=1, barrier=(3.6298,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.157872,'amu*angstrom^2'), symmetry=1, barrier=(3.6298,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (141.188,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.730223,0.102437,-8.13072e-05,3.38848e-08,-5.86452e-12,-29954.3,39.1466], Tmin=(100,'K'), Tmax=(1336.04,'K')), NASAPolynomial(coeffs=[17.0616,0.0491695,-2.15035e-05,4.04368e-09,-2.80673e-13,-34708.4,-51.8433], Tmin=(1336.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-250.477,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsOs) + group(Cds-OdCsOs) + group(Cds-CdsHH) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(=O)OC([CH]CCC)CCOO(29267)',
    structure = SMILES('[CH2]C(=O)OC([CH]CCC)CCOO'),
    E0 = (-271.863,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.08541,0.140696,-0.000125919,6.25131e-08,-1.32155e-11,-32484.2,53.8621], Tmin=(100,'K'), Tmax=(1097.85,'K')), NASAPolynomial(coeffs=[16.4486,0.073169,-3.3657e-05,6.48814e-09,-4.57807e-13,-36553.7,-37.2841], Tmin=(1097.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-271.863,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CCJCO) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(=O)OC([CH]COO)CCCC(29268)',
    structure = SMILES('[CH2]C(=O)OC([CH]COO)CCCC'),
    E0 = (-271.35,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.22871,0.147342,-0.000147156,8.54685e-08,-2.13425e-11,-32420.3,54.2054], Tmin=(100,'K'), Tmax=(939.812,'K')), NASAPolynomial(coeffs=[14.0267,0.078156,-3.6732e-05,7.13781e-09,-5.05702e-13,-35475.7,-23.2084], Tmin=(939.812,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-271.35,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CJCO) + radical(CCJCOOH)"""),
)

species(
    label = '[CH2]C(=O)OC(C[CH]CC)CCOO(29269)',
    structure = SMILES('[CH2]C(=O)OC(C[CH]CC)CCOO'),
    E0 = (-277.307,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.22401,0.148436,-0.000164534,1.1494e-07,-3.50782e-11,-33138.6,54.4464], Tmin=(100,'K'), Tmax=(776.447,'K')), NASAPolynomial(coeffs=[10.3273,0.0837749,-3.96136e-05,7.67921e-09,-5.41789e-13,-35087.6,-2.93036], Tmin=(776.447,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-277.307,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CJCO) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]C(=O)OC(C[CH]OO)CCCC(29270)',
    structure = SMILES('[CH2]C(=O)OC(C[CH]OO)CCCC'),
    E0 = (-283.183,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.2623,0.148186,-0.000148491,8.67481e-08,-2.18026e-11,-33842.3,52.171], Tmin=(100,'K'), Tmax=(934.03,'K')), NASAPolynomial(coeffs=[13.9445,0.078781,-3.70312e-05,7.19395e-09,-5.0955e-13,-36869.9,-24.9115], Tmin=(934.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-283.183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CCsJOOH) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(=O)OC(CC[CH]C)CCOO(29271)',
    structure = SMILES('[CH2]C(=O)OC(CC[CH]C)CCOO'),
    E0 = (-277.319,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.17464,0.146891,-0.000155345,1.00883e-07,-2.85313e-11,-33141.1,54.4444], Tmin=(100,'K'), Tmax=(834.105,'K')), NASAPolynomial(coeffs=[11.383,0.0818766,-3.84297e-05,7.44027e-09,-5.25226e-13,-35402.9,-8.50469], Tmin=(834.105,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-277.319,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(RCCJC) + radical(CJCO)"""),
)

species(
    label = 'CCC[CH][C](CCOO)OC(C)=O(29272)',
    structure = SMILES('CCC[CH][C](CCOO)OC(C)=O'),
    E0 = (-282.664,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.93629,0.143223,-0.000144458,8.9053e-08,-2.43314e-11,-33793.7,52.6901], Tmin=(100,'K'), Tmax=(852.431,'K')), NASAPolynomial(coeffs=[10.6059,0.0843672,-4.08876e-05,8.0502e-09,-5.74253e-13,-35931.9,-5.81593], Tmin=(852.431,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-282.664,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(C2CsJOC(O)C) + radical(CCJCO)"""),
)

species(
    label = 'CCCC[C]([CH]COO)OC(C)=O(29273)',
    structure = SMILES('CCCC[C]([CH]COO)OC(C)=O'),
    E0 = (-282.151,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.84545,0.145616,-0.000140446,5.47095e-08,1.01611e-11,-33740.6,52.2669], Tmin=(100,'K'), Tmax=(558.271,'K')), NASAPolynomial(coeffs=[9.34327,0.0873634,-4.28083e-05,8.42634e-09,-5.9942e-13,-35331.4,1.75132], Tmin=(558.271,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-282.151,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(C2CsJOC(O)C) + radical(CCJCOOH)"""),
)

species(
    label = '[CH2]CCCC(CCOO)OC([CH2])=O(29274)',
    structure = SMILES('[CH2]CCCC(CCOO)OC([CH2])=O'),
    E0 = (-266.519,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,3615,1310,387.5,850,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1390,370,380,2900,435,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.19906,0.14591,-0.000141519,7.86885e-08,-1.87587e-11,-31839.6,53.5758], Tmin=(100,'K'), Tmax=(981.652,'K')), NASAPolynomial(coeffs=[14.7619,0.0767984,-3.59135e-05,6.96844e-09,-4.93459e-13,-35169.5,-27.9366], Tmin=(981.652,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-266.519,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CJCO) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C(=O)OC(CCCC)CCO[O](29275)',
    structure = SMILES('[CH2]C(=O)OC(CCCC)CCO[O]'),
    E0 = (-319.76,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,2750,2800,2850,1350,1500,750,1050,1375,1000,492.5,1135,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.04795,0.142459,-0.000138773,7.96106e-08,-1.97461e-11,-38248.5,52.0071], Tmin=(100,'K'), Tmax=(943.72,'K')), NASAPolynomial(coeffs=[13.2265,0.0777167,-3.58656e-05,6.91355e-09,-4.87652e-13,-41131.4,-20.7985], Tmin=(943.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-319.76,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(665.158,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(ROOJ) + radical(CJCO)"""),
)

species(
    label = 'CC[CH]C[C](CCOO)OC(C)=O(29276)',
    structure = SMILES('CC[CH]C[C](CCOO)OC(C)=O'),
    E0 = (-288.107,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.47926,0.156778,-0.000208557,1.82411e-07,-6.7493e-11,-34431.7,54.6579], Tmin=(100,'K'), Tmax=(762.472,'K')), NASAPolynomial(coeffs=[6.73038,0.090893,-4.43773e-05,8.63815e-09,-6.06906e-13,-35325.4,16.0734], Tmin=(762.472,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-288.107,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(C2CsJOC(O)C) + radical(RCCJCC)"""),
)

species(
    label = 'CCCC[C](C[CH]OO)OC(C)=O(29277)',
    structure = SMILES('CCCC[C](C[CH]OO)OC(C)=O'),
    E0 = (-293.983,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.81249,0.145397,-0.000136147,4.4094e-08,1.83059e-11,-35165.5,50.0083], Tmin=(100,'K'), Tmax=(549.943,'K')), NASAPolynomial(coeffs=[9.30075,0.0879178,-4.30654e-05,8.47233e-09,-6.02412e-13,-36741,-0.172329], Tmin=(549.943,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-293.983,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(C2CsJOC(O)C) + radical(CCsJOOH)"""),
)

species(
    label = 'C[CH]CC[C](CCOO)OC(C)=O(29278)',
    structure = SMILES('C[CH]CC[C](CCOO)OC(C)=O'),
    E0 = (-288.119,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.556551,0.123812,-2.31172e-05,-2.30185e-07,2.52061e-10,-34513.5,48.4193], Tmin=(100,'K'), Tmax=(442.196,'K')), NASAPolynomial(coeffs=[7.79383,0.0890059,-4.32111e-05,8.4055e-09,-5.91004e-13,-35650.2,10.4449], Tmin=(442.196,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-288.119,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(C2CsJOC(O)C) + radical(RCCJC)"""),
)

species(
    label = '[CH2]CCC[C](CCOO)OC(C)=O(29279)',
    structure = SMILES('[CH2]CCC[C](CCOO)OC(C)=O'),
    E0 = (-277.319,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.32012,0.151998,-0.000174254,1.26202e-07,-4.00374e-11,-33138,53.3475], Tmin=(100,'K'), Tmax=(747.341,'K')), NASAPolynomial(coeffs=[9.98899,0.0861194,-4.20372e-05,8.2648e-09,-5.87603e-13,-34978,-2.45281], Tmin=(747.341,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-277.319,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(RCCJ) + radical(C2CsJOC(O)C)"""),
)

species(
    label = 'CCCC[C](CCO[O])OC(C)=O(29280)',
    structure = SMILES('CCCC[C](CCO[O])OC(C)=O'),
    E0 = (-330.561,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.42505,0.13694,-0.0001122,7.26404e-09,4.17836e-11,-39579,49.2598], Tmin=(100,'K'), Tmax=(531.364,'K')), NASAPolynomial(coeffs=[8.56699,0.0868822,-4.19171e-05,8.19618e-09,-5.80876e-13,-40996.1,4.02965], Tmin=(531.364,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-330.561,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(665.158,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(ROOJ) + radical(C2CsJOC(O)C)"""),
)

species(
    label = 'CCCC[C]([O])CCOO(16758)',
    structure = SMILES('CCCC[C]([O])CCOO'),
    E0 = (-69.4491,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,360,370,350,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1000,1200,1400,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (146.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.38813,0.12719,-0.000146358,1.00264e-07,-2.90472e-11,-8166.49,40.7595], Tmin=(100,'K'), Tmax=(826.048,'K')), NASAPolynomial(coeffs=[11.9547,0.0625799,-2.90356e-05,5.57995e-09,-3.91711e-13,-10370.9,-21.0624], Tmin=(826.048,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-69.4491,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(C2CsJOH)"""),
)

species(
    label = 'CCCC[C](CCOO)O[C]1CO1(29281)',
    structure = SMILES('CCCC[C](CCOO)O[C]1CO1'),
    E0 = (-115.865,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.30124,0.168989,-0.000216566,1.63481e-07,-5.05313e-11,-13680.4,53.0689], Tmin=(100,'K'), Tmax=(826.28,'K')), NASAPolynomial(coeffs=[15.6565,0.0718627,-3.05305e-05,5.542e-09,-3.73368e-13,-16630.5,-33.668], Tmin=(826.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-115.865,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(665.158,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + longDistanceInteraction_noncyclic(OsCs-ST) + group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(Cs_P) + radical(C2CsJOCs)"""),
)

species(
    label = '[CH2][C]1OC(CCCC)(CCOO)O1(29282)',
    structure = SMILES('[CH2][C]1OC(CCCC)(CCOO)O1'),
    E0 = (-140.039,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.80299,0.148181,-0.000105929,1.98421e-08,5.53968e-12,-16541.5,53.1908], Tmin=(100,'K'), Tmax=(1035.68,'K')), NASAPolynomial(coeffs=[34.5604,0.043468,-1.72065e-05,3.24276e-09,-2.3245e-13,-26818.4,-144.486], Tmin=(1035.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-140.039,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(669.315,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclobutane) + radical(Cs_P) + radical(CJCO)"""),
)

species(
    label = 'CCCC=C(CCOO)OC(C)=O(29283)',
    structure = SMILES('CCCC=C(CCOO)OC(C)=O'),
    E0 = (-585.28,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.07948,0.139934,-0.000123274,5.93862e-08,-1.21278e-11,-70179.3,48.6159], Tmin=(100,'K'), Tmax=(1134.8,'K')), NASAPolynomial(coeffs=[17.285,0.0716773,-3.30502e-05,6.38164e-09,-4.50644e-13,-74574.2,-47.2551], Tmin=(1134.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-585.28,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(665.158,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsOs)"""),
)

species(
    label = 'CCCCC(=CCOO)OC(C)=O(29284)',
    structure = SMILES('CCCCC(=CCOO)OC(C)=O'),
    E0 = (-579.723,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.9245,0.137902,-0.000120784,5.86341e-08,-1.21913e-11,-69517.6,48.447], Tmin=(100,'K'), Tmax=(1109.01,'K')), NASAPolynomial(coeffs=[15.8071,0.0739465,-3.42804e-05,6.63345e-09,-4.68961e-13,-73450.5,-38.9325], Tmin=(1109.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-579.723,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(665.158,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsOs)"""),
)

species(
    label = 'CH2(S)(23)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C(=O)O[C](CCC)CCOO(9277)',
    structure = SMILES('[CH2]C(=O)O[C](CCC)CCOO'),
    E0 = (-247.196,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,360,370,350,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (174.194,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.95192,0.142854,-0.0001745,1.3222e-07,-4.31277e-11,-29527.5,49.3116], Tmin=(100,'K'), Tmax=(732.94,'K')), NASAPolynomial(coeffs=[10.3419,0.0757571,-3.71757e-05,7.30625e-09,-5.18565e-13,-31329.5,-6.1787], Tmin=(732.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-247.196,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(C2CsJOC(O)C) + radical(CJCO)"""),
)

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

species(
    label = '[CH2]C(=O)OC1(CCCC)CCO1(29285)',
    structure = SMILES('[CH2]C(=O)OC1(CCCC)CCO1'),
    E0 = (-411.578,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (171.214,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.00671,0.105029,-7.03241e-06,-8.1572e-08,4.42444e-11,-49260.1,44.8398], Tmin=(100,'K'), Tmax=(925.976,'K')), NASAPolynomial(coeffs=[29.8574,0.0370045,-9.62011e-06,1.4888e-09,-1.03026e-13,-58146,-122.553], Tmin=(925.976,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-411.578,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(627.743,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + ring(Oxetane) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(=O)OC([CH2])(CCC)CCOO(29286)',
    structure = SMILES('[CH2]C(=O)OC([CH2])(CCC)CCOO'),
    E0 = (-272.544,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3615,1310,387.5,850,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.07392,0.165408,-0.000190865,1.24945e-07,-3.39311e-11,-32533.3,52.4504], Tmin=(100,'K'), Tmax=(884.869,'K')), NASAPolynomial(coeffs=[17.4493,0.0726324,-3.35929e-05,6.45341e-09,-4.53396e-13,-36165.3,-44.0518], Tmin=(884.869,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-272.544,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CJCO) + radical(CJC(C)OC)"""),
)

species(
    label = '[CH2]C(=O)OC([CH2])(CCCC)COO(29287)',
    structure = SMILES('[CH2]C(=O)OC([CH2])(CCCC)COO'),
    E0 = (-275.891,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3615,1310,387.5,850,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.07392,0.165408,-0.000190865,1.24945e-07,-3.39311e-11,-32935.8,52.4504], Tmin=(100,'K'), Tmax=(884.869,'K')), NASAPolynomial(coeffs=[17.4493,0.0726324,-3.35929e-05,6.45341e-09,-4.53396e-13,-36567.9,-44.0518], Tmin=(884.869,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-275.891,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CJCO) + radical(CJC(C)OC)"""),
)

species(
    label = 'CCCCC1(CCOO)CC(=O)O1(29156)',
    structure = SMILES('CCCCC1(CCOO)CC(=O)O1'),
    E0 = (-558.095,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.94672,0.136273,-0.000108465,4.5769e-08,-7.83133e-12,-66859.6,50.1123], Tmin=(100,'K'), Tmax=(1390.12,'K')), NASAPolynomial(coeffs=[25.4307,0.054618,-2.03556e-05,3.51381e-09,-2.32102e-13,-74749.2,-96.1396], Tmin=(1390.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-558.095,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(673.472,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + ring(Beta-Propiolactone)"""),
)

species(
    label = '[CH2]C(=O)OC(O)(CC[O])CCCC(29288)',
    structure = SMILES('[CH2]C(=O)OC(O)(CC[O])CCCC'),
    E0 = (-529.732,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.18483,0.149055,-0.000134837,6.3191e-08,-1.19177e-11,-63446,55.2256], Tmin=(100,'K'), Tmax=(1269.22,'K')), NASAPolynomial(coeffs=[27.0009,0.0539228,-2.24064e-05,4.13531e-09,-2.85315e-13,-71108.4,-97.5992], Tmin=(1269.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-529.732,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(665.158,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CCOJ) + radical(CJCO)"""),
)

species(
    label = '[CH2]C([O])=O(1440)',
    structure = SMILES('[CH2]C([O])=O'),
    E0 = (-8.20105,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,841.694,844.034,844.61,844.694,845.141],'cm^-1')),
        HinderedRotor(inertia=(0.00480388,'amu*angstrom^2'), symmetry=1, barrier=(2.45209,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.60873,0.0103835,4.164e-06,-6.72683e-09,1.73621e-12,-973.928,12.8424], Tmin=(100,'K'), Tmax=(1564.29,'K')), NASAPolynomial(coeffs=[5.70762,0.0133434,-6.65897e-06,1.2886e-09,-8.86347e-14,-2649.38,-1.47903], Tmin=(1564.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.20105,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CJCO) + radical(CCOJ)"""),
)

species(
    label = 'CCCC[C]CCOO(28384)',
    structure = SMILES('CCCC[C]CCOO'),
    E0 = (144.248,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,3615,1310,387.5,850,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1000,1200,1400,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (130.185,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.602271,0.106692,-9.65495e-05,4.98095e-08,-1.103e-11,17510.2,36.2426], Tmin=(100,'K'), Tmax=(1049.61,'K')), NASAPolynomial(coeffs=[12.3607,0.0572903,-2.59494e-05,4.96716e-09,-3.49172e-13,14789,-26.9238], Tmin=(1049.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(144.248,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCJ2_triplet)"""),
)

species(
    label = 'CH2(19)',
    structure = SMILES('[CH2]'),
    E0 = (381.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1032.72,2936.3,3459],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(381.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CCCC[C](CCOO)O[C]=O(29289)',
    structure = SMILES('CCCC[C](CCOO)O[C]=O'),
    E0 = (-232.518,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,360,370,350,3615,1310,387.5,850,1000,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (174.194,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.35695,0.149602,-0.000186312,1.33609e-07,-3.96462e-11,-27745.4,49.0387], Tmin=(100,'K'), Tmax=(814.304,'K')), NASAPolynomial(coeffs=[14.8992,0.0648399,-3.0179e-05,5.78769e-09,-4.05023e-13,-30555.8,-30.6682], Tmin=(814.304,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-232.518,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical((O)CJOCC2) + radical(C2CsJOC(O)H)"""),
)

species(
    label = '[CH]=C(O)O[C](CCCC)CCOO(29290)',
    structure = SMILES('[CH]=C(O)O[C](CCCC)CCOO'),
    E0 = (-115.199,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,360,370,350,350,440,435,1725,2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,3615,1310,387.5,850,1000,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.86169,0.180107,-0.000218807,1.41598e-07,-3.68361e-11,-13578.2,52.2652], Tmin=(100,'K'), Tmax=(934.467,'K')), NASAPolynomial(coeffs=[23.9408,0.0610955,-2.77649e-05,5.30126e-09,-3.71551e-13,-18774.1,-79.9806], Tmin=(934.467,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-115.199,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(C2CsJOC(O)) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C([O])OC(CCCC)CCOO(29291)',
    structure = SMILES('[CH]C(=O)OC(CCCC)CCOO'),
    E0 = (-235.139,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.10734,0.142819,-0.000130546,6.71431e-08,-1.48092e-11,-28067.8,51.1288], Tmin=(100,'K'), Tmax=(1052.22,'K')), NASAPolynomial(coeffs=[15.4518,0.0760682,-3.53887e-05,6.85339e-09,-4.84808e-13,-31763.1,-34.4777], Tmin=(1052.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-235.139,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CCJ2_triplet)"""),
)

species(
    label = 'C=C(O)O[C]([CH]CCC)CCOO(29292)',
    structure = SMILES('[CH2][C](O)OC(=CCCC)CCOO'),
    E0 = (-204.113,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,3615,1310,387.5,850,1000,350,440,435,1725,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3000,3100,440,815,1455,1000,360,370,350,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.33513,0.161698,-0.000166936,9.03433e-08,-1.97281e-11,-24285.2,55.5408], Tmin=(100,'K'), Tmax=(1102.12,'K')), NASAPolynomial(coeffs=[25.2652,0.0578964,-2.5661e-05,4.88646e-09,-3.43407e-13,-30589.4,-85.2204], Tmin=(1102.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-204.113,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Cs_P) + radical(CJCO)"""),
)

species(
    label = 'C=C(O)O[C]([CH]COO)CCCC(29293)',
    structure = SMILES('[CH2][C](O)OC(=CCOO)CCCC'),
    E0 = (-198.556,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,3615,1310,387.5,850,1000,350,440,435,1725,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3000,3100,440,815,1455,1000,360,370,350,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.17337,0.159606,-0.000164322,8.95147e-08,-1.97835e-11,-23623.9,55.3459], Tmin=(100,'K'), Tmax=(1086.29,'K')), NASAPolynomial(coeffs=[23.8721,0.0600172,-2.68036e-05,5.11722e-09,-3.59955e-13,-29499.7,-77.371], Tmin=(1086.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-198.556,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(CJCO) + radical(Cs_P)"""),
)

species(
    label = 'C=C(O)O[C](C[CH]CC)CCOO(29294)',
    structure = SMILES('C=C(O)O[C](C[CH]CC)CCOO'),
    E0 = (-167.836,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,360,370,350,350,440,435,1725,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3615,1310,387.5,850,1000,180,180,180,189.926,1558.18,1600,2933.33,3200],'cm^-1')),
        HinderedRotor(inertia=(0.152058,'amu*angstrom^2'), symmetry=1, barrier=(3.49611,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152058,'amu*angstrom^2'), symmetry=1, barrier=(3.49611,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152058,'amu*angstrom^2'), symmetry=1, barrier=(3.49611,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152058,'amu*angstrom^2'), symmetry=1, barrier=(3.49611,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152058,'amu*angstrom^2'), symmetry=1, barrier=(3.49611,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152058,'amu*angstrom^2'), symmetry=1, barrier=(3.49611,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152058,'amu*angstrom^2'), symmetry=1, barrier=(3.49611,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152058,'amu*angstrom^2'), symmetry=1, barrier=(3.49611,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152058,'amu*angstrom^2'), symmetry=1, barrier=(3.49611,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152058,'amu*angstrom^2'), symmetry=1, barrier=(3.49611,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152058,'amu*angstrom^2'), symmetry=1, barrier=(3.49611,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.61011,0.177935,-0.000229078,1.64232e-07,-4.79379e-11,-19921.5,53.524], Tmin=(100,'K'), Tmax=(832.399,'K')), NASAPolynomial(coeffs=[19.2026,0.0683104,-3.15317e-05,6.01649e-09,-4.19545e-13,-23719.3,-52.349], Tmin=(832.399,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-167.836,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(RCCJCC) + radical(C2CsJOC(O))"""),
)

species(
    label = 'C=C(O)O[C](C[CH]OO)CCCC(29295)',
    structure = SMILES('C=C(O)O[C](C[CH]OO)CCCC'),
    E0 = (-173.712,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,360,370,350,350,440,435,1725,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3615,1310,387.5,850,1000,180,180,180,243.473,1489.81,1600,2933.33,3200],'cm^-1')),
        HinderedRotor(inertia=(0.150678,'amu*angstrom^2'), symmetry=1, barrier=(3.46438,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150678,'amu*angstrom^2'), symmetry=1, barrier=(3.46438,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150678,'amu*angstrom^2'), symmetry=1, barrier=(3.46438,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150678,'amu*angstrom^2'), symmetry=1, barrier=(3.46438,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150678,'amu*angstrom^2'), symmetry=1, barrier=(3.46438,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150678,'amu*angstrom^2'), symmetry=1, barrier=(3.46438,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150678,'amu*angstrom^2'), symmetry=1, barrier=(3.46438,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150678,'amu*angstrom^2'), symmetry=1, barrier=(3.46438,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150678,'amu*angstrom^2'), symmetry=1, barrier=(3.46438,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150678,'amu*angstrom^2'), symmetry=1, barrier=(3.46438,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150678,'amu*angstrom^2'), symmetry=1, barrier=(3.46438,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.77565,0.17919,-0.000218364,1.43201e-07,-3.79181e-11,-20619.7,51.7048], Tmin=(100,'K'), Tmax=(916.929,'K')), NASAPolynomial(coeffs=[22.7517,0.063467,-2.90519e-05,5.55837e-09,-3.89747e-13,-25484.4,-73.9735], Tmin=(916.929,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-173.712,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(C2CsJOC(O)) + radical(CCsJOOH)"""),
)

species(
    label = 'C=C(O)O[C](CC[CH]C)CCOO(29296)',
    structure = SMILES('C=C(O)O[C](CC[CH]C)CCOO'),
    E0 = (-167.848,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,360,370,350,350,440,435,1725,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3615,1310,387.5,850,1000,180,180,180,206.579,1537.28,1600,2933.33,3200],'cm^-1')),
        HinderedRotor(inertia=(0.151639,'amu*angstrom^2'), symmetry=1, barrier=(3.48648,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151639,'amu*angstrom^2'), symmetry=1, barrier=(3.48648,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151639,'amu*angstrom^2'), symmetry=1, barrier=(3.48648,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151639,'amu*angstrom^2'), symmetry=1, barrier=(3.48648,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151639,'amu*angstrom^2'), symmetry=1, barrier=(3.48648,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151639,'amu*angstrom^2'), symmetry=1, barrier=(3.48648,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151639,'amu*angstrom^2'), symmetry=1, barrier=(3.48648,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151639,'amu*angstrom^2'), symmetry=1, barrier=(3.48648,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151639,'amu*angstrom^2'), symmetry=1, barrier=(3.48648,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151639,'amu*angstrom^2'), symmetry=1, barrier=(3.48648,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151639,'amu*angstrom^2'), symmetry=1, barrier=(3.48648,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.62101,0.177147,-0.000222781,1.54363e-07,-4.34225e-11,-19921.5,53.7352], Tmin=(100,'K'), Tmax=(863.513,'K')), NASAPolynomial(coeffs=[20.2984,0.0663468,-3.03116e-05,5.76929e-09,-4.02319e-13,-24052.4,-58.152], Tmin=(863.513,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-167.848,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(C2CsJOC(O)) + radical(RCCJC)"""),
)

species(
    label = '[CH2]CCC[C](CCOO)OC(=C)O(29297)',
    structure = SMILES('[CH2]CCC[C](CCOO)OC(=C)O'),
    E0 = (-157.048,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2950,3100,1380,975,1025,1650,360,370,350,350,440,435,1725,2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,180,180,180,186.718,1553.63,1600,2933.33,3200],'cm^-1')),
        HinderedRotor(inertia=(0.151858,'amu*angstrom^2'), symmetry=1, barrier=(3.49151,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151858,'amu*angstrom^2'), symmetry=1, barrier=(3.49151,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151858,'amu*angstrom^2'), symmetry=1, barrier=(3.49151,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151858,'amu*angstrom^2'), symmetry=1, barrier=(3.49151,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151858,'amu*angstrom^2'), symmetry=1, barrier=(3.49151,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151858,'amu*angstrom^2'), symmetry=1, barrier=(3.49151,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151858,'amu*angstrom^2'), symmetry=1, barrier=(3.49151,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151858,'amu*angstrom^2'), symmetry=1, barrier=(3.49151,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151858,'amu*angstrom^2'), symmetry=1, barrier=(3.49151,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151858,'amu*angstrom^2'), symmetry=1, barrier=(3.49151,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151858,'amu*angstrom^2'), symmetry=1, barrier=(3.49151,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.72863,0.177058,-0.000211692,1.35285e-07,-3.48481e-11,-18616.2,53.1711], Tmin=(100,'K'), Tmax=(942.23,'K')), NASAPolynomial(coeffs=[23.4372,0.0617286,-2.80837e-05,5.36977e-09,-3.76819e-13,-23735.3,-76.2707], Tmin=(942.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-157.048,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(C2CsJOC(O)) + radical(RCCJ)"""),
)

species(
    label = 'C=C(O)O[C](CCCC)CCO[O](29298)',
    structure = SMILES('C=C(O)O[C](CCCC)CCO[O]'),
    E0 = (-210.29,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,360,370,350,350,440,435,1725,2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,492.5,1135,1000,180,180,180,180,1600,1734.03,2773.45,3200],'cm^-1')),
        HinderedRotor(inertia=(0.155678,'amu*angstrom^2'), symmetry=1, barrier=(3.57934,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155678,'amu*angstrom^2'), symmetry=1, barrier=(3.57934,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155678,'amu*angstrom^2'), symmetry=1, barrier=(3.57934,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155678,'amu*angstrom^2'), symmetry=1, barrier=(3.57934,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155678,'amu*angstrom^2'), symmetry=1, barrier=(3.57934,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155678,'amu*angstrom^2'), symmetry=1, barrier=(3.57934,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155678,'amu*angstrom^2'), symmetry=1, barrier=(3.57934,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155678,'amu*angstrom^2'), symmetry=1, barrier=(3.57934,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155678,'amu*angstrom^2'), symmetry=1, barrier=(3.57934,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155678,'amu*angstrom^2'), symmetry=1, barrier=(3.57934,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.56435,0.173492,-0.000208714,1.36113e-07,-3.58689e-11,-25025.7,51.5523], Tmin=(100,'K'), Tmax=(921.318,'K')), NASAPolynomial(coeffs=[22.0147,0.0624382,-2.79082e-05,5.28341e-09,-3.68317e-13,-29739.1,-69.756], Tmin=(921.318,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-210.29,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(665.158,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(ROOJ) + radical(C2CsJOC(O))"""),
)

species(
    label = 'CCCCC1(CCOO)C[C]([O])O1(29299)',
    structure = SMILES('CCCCC1(CCOO)C[C]([O])O1'),
    E0 = (-127.23,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.55422,0.144645,-0.000137199,7.42468e-08,-1.67307e-11,-15066.5,50.0678], Tmin=(100,'K'), Tmax=(1056.72,'K')), NASAPolynomial(coeffs=[17.8861,0.0672713,-2.73673e-05,4.95523e-09,-3.37395e-13,-19386.4,-49.6722], Tmin=(1056.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-127.23,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(673.472,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(Cs_P) + radical(CCOJ)"""),
)

species(
    label = 'C=C(O)OC(=CCCC)CCOO(29300)',
    structure = SMILES('C=C(O)OC(=CCCC)CCOO'),
    E0 = (-422.534,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.8503,0.157,-0.000165921,9.65619e-08,-2.31884e-11,-50577.6,50.7826], Tmin=(100,'K'), Tmax=(995.991,'K')), NASAPolynomial(coeffs=[19.5654,0.0669753,-3.03384e-05,5.80856e-09,-4.08525e-13,-55042.7,-57.2701], Tmin=(995.991,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-422.534,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(665.158,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsCs) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C(O)OC(=CCOO)CCCC(29301)',
    structure = SMILES('C=C(O)OC(=CCOO)CCCC'),
    E0 = (-416.977,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.72764,0.155353,-0.00016478,9.75368e-08,-2.39712e-11,-49914.6,50.7291], Tmin=(100,'K'), Tmax=(971.601,'K')), NASAPolynomial(coeffs=[18.2549,0.068968,-3.14126e-05,6.02411e-09,-4.23873e-13,-53991.9,-49.8945], Tmin=(971.601,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-416.977,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(665.158,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsCs) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C1OC(CCCC)(CCOO)O1(29260)',
    structure = SMILES('C=C1OC(CCCC)(CCOO)O1'),
    E0 = (-427.976,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.89682,0.138735,-4.83375e-05,-6.29686e-08,4.09196e-11,-51157.6,46.132], Tmin=(100,'K'), Tmax=(956.09,'K')), NASAPolynomial(coeffs=[42.6339,0.0285966,-8.16478e-06,1.49487e-09,-1.17004e-13,-63918.7,-196.468], Tmin=(956.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-427.976,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(673.472,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + ring(Cyclobutane)"""),
)

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

species(
    label = 'C=[C]O[C](CCCC)CCOO(29261)',
    structure = SMILES('C=[C]O[C](CCCC)CCOO'),
    E0 = (34.5862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,360,370,350,2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,3615,1310,387.5,850,1000,180,180,180,180,1562.43,1600,2933.33,3200],'cm^-1')),
        HinderedRotor(inertia=(0.151636,'amu*angstrom^2'), symmetry=1, barrier=(3.4864,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151636,'amu*angstrom^2'), symmetry=1, barrier=(3.4864,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151636,'amu*angstrom^2'), symmetry=1, barrier=(3.4864,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151636,'amu*angstrom^2'), symmetry=1, barrier=(3.4864,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151636,'amu*angstrom^2'), symmetry=1, barrier=(3.4864,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151636,'amu*angstrom^2'), symmetry=1, barrier=(3.4864,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151636,'amu*angstrom^2'), symmetry=1, barrier=(3.4864,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151636,'amu*angstrom^2'), symmetry=1, barrier=(3.4864,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151636,'amu*angstrom^2'), symmetry=1, barrier=(3.4864,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151636,'amu*angstrom^2'), symmetry=1, barrier=(3.4864,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.58674,0.15144,-0.000161622,9.51493e-08,-2.31232e-11,4391.51,50.6259], Tmin=(100,'K'), Tmax=(984.572,'K')), NASAPolynomial(coeffs=[18.7711,0.0646723,-2.94346e-05,5.64631e-09,-3.97469e-13,185.73,-52.0817], Tmin=(984.572,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(34.5862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=CJO) + radical(C2CsJOC(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 = (-270.976,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-127.684,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-157.652,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-152.095,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-226.255,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-186.457,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-165.166,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (-100.24,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-100.24,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-119.934,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-123.452,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-207.233,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-224.534,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-224.534,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-207.287,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-255.327,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-228.3,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-202.557,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-215.748,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-148.507,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-144.934,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (90.736,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (-114.885,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (-140.039,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (-236.458,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (-236.458,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (172.666,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (-195.121,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (-115.226,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (-118.573,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (-262.692,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (-160.937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (136.047,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (149.045,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (76.9303,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (-190.83,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (-177.231,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (-171.674,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (-107.043,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (-112.919,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (-61.533,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (-31.0054,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (-93.2928,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (-127.23,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (-236.458,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (-236.458,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (-262.692,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS48',
    E0 = (277.591,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['CH2CO(28)', 'CCCCC(=O)CCOO(16766)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['[CH2]C1([O])OC1(CCCC)CCOO(29262)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(2.47e+08,'s^-1'), n=1.11, Ea=(143.292,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_csNdNd] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_csNdNd]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH2]C(=O)OC(=CCCC)CCOO(29263)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(137.12,'m^3/(mol*s)'), n=1.63155, Ea=(4.2466,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds;HJ] for rate rule [Cds-CsH_Cds-OsCs;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[CH2]C(=O)OC(=CCOO)CCCC(29264)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(137.12,'m^3/(mol*s)'), n=1.63155, Ea=(4.2466,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds;HJ] for rate rule [Cds-CsH_Cds-OsCs;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C=[C][O](173)', 'CCCCC(=O)CCOO(16766)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(32300,'cm^3/(mol*s)'), n=2.98, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-CsCs;YJ] for rate rule [Od_CO-CsCs;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['npropyl(83)', '[CH2]C(=O)OC(=C)CCOO(29265)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00238412,'m^3/(mol*s)'), n=2.47216, Ea=(17.7199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds;CsJ-CsHH] for rate rule [Cds-HH_Cds-OsCs;CsJ-CsHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CH2OOH(35)', '[CH2]C(=O)OC(=C)CCCC(29266)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(182.434,'m^3/(mol*s)'), n=0.88, Ea=(33.1163,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds;CsJ-OsHH] for rate rule [Cds-HH_Cds-OsCs;CsJ-OsHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['[CH2]C(=O)OC([CH]CCC)CCOO(29267)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.03713e+09,'s^-1'), n=1.3215, Ea=(170.736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_NonDe;Cs_H_out_H/NonDeC] for rate rule [R2H_S;C_rad_out_NDMustO;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['[CH2]C(=O)OC([CH]COO)CCCC(29268)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.03713e+09,'s^-1'), n=1.3215, Ea=(170.736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_NonDe;Cs_H_out_H/NonDeC] for rate rule [R2H_S;C_rad_out_NDMustO;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['[CH2]C(=O)OC(C[CH]CC)CCOO(29269)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(3.42e+07,'s^-1'), n=1.41, Ea=(151.042,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_NonDe;Cs_H_out_H/NonDeC] for rate rule [R3H_SS_Cs;C_rad_out_NDMustO;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['[CH2]C(=O)OC(C[CH]OO)CCCC(29270)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(2.51419e+08,'s^-1'), n=1.21126, Ea=(147.525,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_NonDe;Cs_H_out] for rate rule [R3H_SS_Cs;C_rad_out_NDMustO;Cs_H_out_OOH/H]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['[CH2]C(=O)OC(CC[CH]C)CCOO(29271)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(398.595,'s^-1'), n=2.415, Ea=(63.7433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_single;Cs_H_out_H/NonDeC] for rate rule [R4H_SSS;C_rad_out_NDMustO;Cs_H_out_H/NonDeC]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['CCC[CH][C](CCOO)OC(C)=O(29272)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(262000,'s^-1'), n=1.62, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_2H;Cs_H_out_H/NonDeC] for rate rule [R5HJ_3;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['CCCC[C]([CH]COO)OC(C)=O(29273)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(262000,'s^-1'), n=1.62, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_2H;Cs_H_out_H/NonDeC] for rate rule [R5HJ_3;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]CCCC(CCOO)OC([CH2])=O(29274)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(2.80589e+07,'s^-1'), n=1.02417, Ea=(59.2315,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5H_SSSS;Y_rad_out;Cs_H_out_NDMustO] + [R5H_SSSS;C_rad_out_2H;Cs_H_out_noH] + [R5H_CCC;Y_rad_out;Cs_H_out_NonDe] for rate rule [R5H_CCC;C_rad_out_2H;Cs_H_out_NDMustO]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]C(=O)OC(CCCC)CCO[O](29275)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.9e+07,'s^-1'), n=1.1, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 276 used for R5H_SSSS_OCC;O_rad_out;Cs_H_out_NDMustO
Exact match found for rate rule [R5H_SSSS_OCC;O_rad_out;Cs_H_out_NDMustO]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['CC[CH]C[C](CCOO)OC(C)=O(29276)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(25800,'s^-1'), n=1.67, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;C_rad_out_2H;Cs_H_out_H/NonDeC] for rate rule [R6HJ_3;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['CCCC[C](C[CH]OO)OC(C)=O(29277)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(3195.02,'s^-1'), n=1.95094, Ea=(68.4195,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6Hall;Y_rad_out;Cs_H_out_OOH/H] + [R6Hall;C_rad_out_2H;Cs_H_out] for rate rule [R6HJ_3;C_rad_out_2H;Cs_H_out_OOH/H]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['C[CH]CC[C](CCOO)OC(C)=O(29278)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1062,'s^-1'), n=1.81, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7Hall;C_rad_out_2H;Cs_H_out_H/NonDeC] for rate rule [R7HJ_3;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['[CH2]CCC[C](CCOO)OC(C)=O(29279)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(561236,'s^-1'), n=1.72042, Ea=(122.469,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;C_rad_out_2H;Cs_H_out_2H] + [R8Hall;C_rad_out_2H;Cs_H_out] for rate rule [R8Hall;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['CCCC[C](CCO[O])OC(C)=O(29280)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(183.526,'s^-1'), n=2.7275, Ea=(126.043,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;C_rad_out_2H;O_H_out] + [R8Hall;C_rad_out_2H;XH_out] for rate rule [R8Hall;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C=[C][O](173)', 'CCCC[C]([O])CCOO(16758)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS22',
    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 = 'reaction23',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['CCCC[C](CCOO)O[C]1CO1(29281)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(3.95361e+10,'s^-1'), n=0.549916, Ea=(156.091,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra_cs2H] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['[CH2][C]1OC(CCCC)(CCOO)O1(29282)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(2.02e+06,'s^-1'), n=1.58, Ea=(130.937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_csNdNd] for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_csNdNd]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic
Ea raised from 129.4 to 130.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction25',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['CCCC=C(CCOO)OC(C)=O(29283)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_NDe] for rate rule [R5radEndo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction26',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['CCCCC(=CCOO)OC(C)=O(29284)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_NDe] for rate rule [R5radEndo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CH2(S)(23)', '[CH2]C(=O)O[C](CCC)CCOO(9277)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.31021e+06,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;C_pri] for rate rule [carbene;C_pri/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction28',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['OH(5)', '[CH2]C(=O)OC1(CCCC)CCO1(29285)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(3.31e+11,'s^-1','*|/',1.74), n=0, Ea=(75.8559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3OO_SS;C_rad/NonDeC_intra;OOH] for rate rule [R3OO_SS;C_rad/NDMustO_intra;OOH]
Euclidian distance = 1.0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH2]C(=O)OC([CH2])(CCC)CCOO(29286)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2]C(=O)OC([CH2])(CCCC)COO(29287)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction31',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['CCCCC1(CCOO)CC(=O)O1(29156)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_Cs2;Cpri_rad_out_2H]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction32',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['[CH2]C(=O)OC(O)(CC[O])CCCC(29288)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(4.79e+10,'s^-1'), n=0, Ea=(110.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3OOH_SS;C_rad_out_NonDe] for rate rule [R3OOH_SS;C_rad_out_NDMustO]
Euclidian distance = 1.0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH2]C([O])=O(1440)', 'CCCC[C]CCOO(28384)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(2711.41,'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 2.0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction34',
    reactants = ['CH2(19)', 'CCCC[C](CCOO)O[C]=O(29289)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [CO_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction35',
    reactants = ['[CH]=C(O)O[C](CCCC)CCOO(29290)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction36',
    reactants = ['[CH]=C([O])OC(CCCC)CCOO(29291)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(37100,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_Cs2]
Euclidian distance = 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction37',
    reactants = ['C=C(O)O[C]([CH]CCC)CCOO(29292)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(0.0378492,'s^-1'), n=3.26, Ea=(26.8822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_H/NonDeC;XH_out] for rate rule [R5HJ_1;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction38',
    reactants = ['C=C(O)O[C]([CH]COO)CCCC(29293)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(0.0378492,'s^-1'), n=3.26, Ea=(26.8822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_H/NonDeC;XH_out] for rate rule [R5HJ_1;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction39',
    reactants = ['C=C(O)O[C](C[CH]CC)CCOO(29294)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(46.1,'s^-1'), n=3.21, Ea=(60.7935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;C_rad_out_H/NonDeC;XH_out] for rate rule [R6HJ_2;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction40',
    reactants = ['C=C(O)O[C](C[CH]OO)CCCC(29295)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(46.1,'s^-1'), n=3.21, Ea=(60.7935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;C_rad_out_1H;XH_out] for rate rule [R6HJ_2;C_rad_out_H/NonDeO;O_H_out]
Euclidian distance = 1.73205080757
family: intra_H_migration"""),
)

reaction(
    label = 'reaction41',
    reactants = ['C=C(O)O[C](CC[CH]C)CCOO(29296)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(423.689,'s^-1'), n=2.58367, Ea=(106.315,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;C_rad_out_H/NonDeC;O_H_out] for rate rule [R7HJ_3;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction42',
    reactants = ['[CH2]CCC[C](CCOO)OC(=C)O(29297)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(183.526,'s^-1'), n=2.7275, Ea=(126.043,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;C_rad_out_2H;O_H_out] + [R8Hall;C_rad_out_2H;XH_out] for rate rule [R8Hall;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction43',
    reactants = ['C=C(O)O[C](CCCC)CCO[O](29298)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(40268.4,'s^-1'), n=2.03024, Ea=(116.997,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;Y_rad_out;O_H_out] + [RnH;O_rad_out;XH_out] + [R8Hall;Y_rad_out;XH_out] for rate rule [R8Hall;O_rad_out;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction44',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['CCCCC1(CCOO)C[C]([O])O1(29299)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(2.02e+06,'s^-1'), n=1.58, Ea=(143.747,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra;radadd_intra_csNdNd]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic
Ea raised from 141.9 to 143.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction45',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['C=C(O)OC(=CCCC)CCOO(29300)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_NDe] for rate rule [R5radEndo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction46',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['C=C(O)OC(=CCOO)CCCC(29301)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_NDe] for rate rule [R5radEndo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction47',
    reactants = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    products = ['C=C1OC(CCCC)(CCOO)O1(29260)'],
    transitionState = 'TS47',
    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_Cs2;Opri_rad]
Euclidian distance = 3.16227766017
family: Birad_recombination"""),
)

reaction(
    label = 'reaction48',
    reactants = ['O(4)', 'C=[C]O[C](CCCC)CCOO(29261)'],
    products = ['C=C([O])O[C](CCCC)CCOO(29151)'],
    transitionState = 'TS48',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '4661',
    isomers = [
        'C=C([O])O[C](CCCC)CCOO(29151)',
    ],
    reactants = [
        ('CH2CO(28)', 'CCCCC(=O)CCOO(16766)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4661',
    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,
)

