species(
    label = '[CH2]CC[CH]C=CCOO(778)',
    structure = SMILES('[CH2]CCC=C[CH]COO'),
    E0 = (134.867,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.481315,0.0992296,-8.43045e-05,3.81215e-08,-7.18199e-12,16381.4,35.5776], Tmin=(100,'K'), Tmax=(1235.77,'K')), NASAPolynomial(coeffs=[15.6127,0.0471347,-2.10694e-05,4.00707e-09,-2.80386e-13,12403.8,-45.4732], Tmin=(1235.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(134.867,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: 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(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(C=CCJCO) + radical(RCCJ)"""),
)

species(
    label = 'C5H7O2(6)',
    structure = SMILES('C=CC=CCOO'),
    E0 = (-23.7352,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3615,1310,387.5,850,1000,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.19489,'amu*angstrom^2'), symmetry=1, barrier=(27.4729,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.801226,'amu*angstrom^2'), symmetry=1, barrier=(18.4218,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.80272,'amu*angstrom^2'), symmetry=1, barrier=(18.4561,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.800715,'amu*angstrom^2'), symmetry=1, barrier=(18.41,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3857.61,'J/mol'), sigma=(6.30207,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=602.55 K, Pc=34.97 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.560968,0.066755,-5.38307e-05,2.21667e-08,-3.65487e-12,-2723.52,26.6722], Tmin=(100,'K'), Tmax=(1446.91,'K')), NASAPolynomial(coeffs=[16.092,0.0238198,-9.3209e-06,1.65903e-09,-1.1157e-13,-7218,-53.9942], Tmin=(1446.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-23.7352,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH)"""),
)

species(
    label = 'C2H4(45)',
    structure = SMILES('C=C'),
    E0 = (42.0619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2334.71,'J/mol'), sigma=(3.971,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(42.0619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), label="""C2H4""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C7H11(5)',
    structure = SMILES('[CH2]CCC=CC=C'),
    E0 = (216.716,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,312.724,312.728,312.728],'cm^-1')),
        HinderedRotor(inertia=(0.00172372,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.21512,'amu*angstrom^2'), symmetry=1, barrier=(14.9294,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.215112,'amu*angstrom^2'), symmetry=1, barrier=(14.9294,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.215128,'amu*angstrom^2'), symmetry=1, barrier=(14.9294,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1622,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3435.5,'J/mol'), sigma=(6.03695,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=536.62 K, Pc=35.43 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.634387,0.0615885,-1.58745e-05,-2.1702e-08,1.2271e-11,26197,28.8252], Tmin=(100,'K'), Tmax=(1011.64,'K')), NASAPolynomial(coeffs=[14.9048,0.0321363,-1.21986e-05,2.23162e-09,-1.56818e-13,21929.5,-47.0082], Tmin=(1011.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(216.716,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJ)"""),
)

species(
    label = 'HO2(26)',
    structure = SMILES('[O]O'),
    E0 = (2.67648,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1112.81,1388.53,3298.45],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (33.0067,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(892.977,'J/mol'), sigma=(3.458,'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=[4.02956,-0.00263985,1.5223e-05,-1.71671e-08,6.26738e-12,322.677,4.84428], Tmin=(100,'K'), Tmax=(923.913,'K')), NASAPolynomial(coeffs=[4.15133,0.00191146,-4.11274e-07,6.34957e-11,-4.86385e-15,83.4208,3.09341], Tmin=(923.913,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(2.67648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""HO2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'OOC[CH][CH]C1CCC1(844)',
    structure = SMILES('OOC[CH][CH]C1CCC1'),
    E0 = (240.125,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.261793,0.0815267,-4.66352e-05,9.95448e-09,-3.87483e-14,29043.8,39.2782], Tmin=(100,'K'), Tmax=(1343.53,'K')), NASAPolynomial(coeffs=[17.7957,0.04165,-1.76158e-05,3.24674e-09,-2.21864e-13,22938.6,-57.8345], Tmin=(1343.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(240.125,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(486.397,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + ring(Cyclobutane) + radical(Cs_S) + radical(CCJCOOH)"""),
)

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

species(
    label = 'C=CCC=C[CH]COO(845)',
    structure = SMILES('C=CCC=C[CH]COO'),
    E0 = (58.6729,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3025,407.5,1350,352.5,3615,1310,387.5,850,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.541196,0.0944467,-7.69382e-05,3.21407e-08,-5.46564e-12,7224.41,34.5087], Tmin=(100,'K'), Tmax=(1380.87,'K')), NASAPolynomial(coeffs=[18.5371,0.0391816,-1.69048e-05,3.15715e-09,-2.18251e-13,1955.52,-63.6898], Tmin=(1380.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(58.6729,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(C=CCJCO)"""),
)

species(
    label = '[CH2]CCC=CC=COO(846)',
    structure = SMILES('[CH2]CCC=CC=COO'),
    E0 = (132.418,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.845067,0.0944183,-7.54504e-05,2.69087e-08,-2.61166e-12,16111,38.0396], Tmin=(100,'K'), Tmax=(1088.39,'K')), NASAPolynomial(coeffs=[20.6237,0.0320742,-1.23473e-05,2.2333e-09,-1.542e-13,10457.1,-71.8585], Tmin=(1088.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(132.418,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CCC=C=CCOO(847)',
    structure = SMILES('[CH2]CCC=C=CCOO'),
    E0 = (187.867,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,540,610,2055,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0718088,0.0918702,-8.29245e-05,4.27539e-08,-9.51484e-12,22732,35.4065], Tmin=(100,'K'), Tmax=(1040.53,'K')), NASAPolynomial(coeffs=[10.8558,0.0504138,-2.31612e-05,4.46313e-09,-3.14895e-13,20487.8,-17.0485], Tmin=(1040.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(187.867,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C=C[CH]COO(380)',
    structure = SMILES('[CH2]C=C[CH]COO'),
    E0 = (127.546,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,319.271,319.294],'cm^-1')),
        HinderedRotor(inertia=(0.424465,'amu*angstrom^2'), symmetry=1, barrier=(30.7021,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.425163,'amu*angstrom^2'), symmetry=1, barrier=(30.7034,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.424854,'amu*angstrom^2'), symmetry=1, barrier=(30.7139,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.424809,'amu*angstrom^2'), symmetry=1, barrier=(30.7002,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.876796,'amu*angstrom^2'), symmetry=1, barrier=(63.4189,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.432279,0.0733411,-6.26711e-05,2.72439e-08,-4.7747e-12,15472.8,25.6378], Tmin=(100,'K'), Tmax=(1354.32,'K')), NASAPolynomial(coeffs=[15.9815,0.0274162,-1.18059e-05,2.2053e-09,-1.52684e-13,11261.1,-54.0939], Tmin=(1354.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(127.546,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(C=CCJCO) + radical(Allyl_P)"""),
)

species(
    label = 'C[CH]CC=C[CH]COO(848)',
    structure = SMILES('C[CH]CC=C[CH]COO'),
    E0 = (124.067,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.129488,0.0962943,-8.42775e-05,4.22128e-08,-9.17345e-12,15066,35.2772], Tmin=(100,'K'), Tmax=(1059.8,'K')), NASAPolynomial(coeffs=[11.0226,0.0542029,-2.47029e-05,4.73737e-09,-3.33243e-13,12702.2,-19.173], Tmin=(1059.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(124.067,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: 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(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJC) + radical(C=CCJCO)"""),
)

species(
    label = '[CH2]CCC=CC[CH]OO(849)',
    structure = SMILES('[CH2]CCC=CC[CH]OO'),
    E0 = (206.533,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.116157,0.0961391,-8.61245e-05,4.41396e-08,-9.77723e-12,24983.8,37.232], Tmin=(100,'K'), Tmax=(1044.32,'K')), NASAPolynomial(coeffs=[11.1206,0.053099,-2.43032e-05,4.67396e-09,-3.29387e-13,22636.8,-17.4659], Tmin=(1044.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(206.533,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: 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(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(CCsJOOH)"""),
)

species(
    label = '[CH2]CCC=[C]CCOO(850)',
    structure = SMILES('[CH2]CCC=[C]CCOO'),
    E0 = (255.793,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,1685,370,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.164878,0.0980532,-9.3904e-05,5.27998e-08,-1.28519e-11,30909.3,37.7376], Tmin=(100,'K'), Tmax=(959.203,'K')), NASAPolynomial(coeffs=[10.4293,0.0538745,-2.48182e-05,4.7842e-09,-3.37545e-13,28876.9,-12.9322], Tmin=(959.203,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(255.793,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: 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(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = 'CC[CH]C=C[CH]COO(851)',
    structure = SMILES('CC[CH]C=C[CH]COO'),
    E0 = (70.7338,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.574729,0.0962458,-7.50785e-05,3.01123e-08,-4.9588e-12,8675.19,33.0195], Tmin=(100,'K'), Tmax=(1409.74,'K')), NASAPolynomial(coeffs=[18.0496,0.0434,-1.88481e-05,3.52042e-09,-2.42965e-13,3424.19,-63.2276], Tmin=(1409.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(70.7338,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: 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(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(C=CCJCO) + radical(Allyl_S)"""),
)

species(
    label = '[CH2]CC[C]=CCCOO(852)',
    structure = SMILES('[CH2]CC[C]=CCCOO'),
    E0 = (255.793,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,1685,370,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.164878,0.0980532,-9.3904e-05,5.27998e-08,-1.28519e-11,30909.3,37.7376], Tmin=(100,'K'), Tmax=(959.203,'K')), NASAPolynomial(coeffs=[10.4293,0.0538745,-2.48182e-05,4.7842e-09,-3.37545e-13,28876.9,-12.9322], Tmin=(959.203,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(255.793,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: 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(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2]CCC=CCCO[O](853)',
    structure = SMILES('[CH2]CCC=CCCO[O]'),
    E0 = (169.955,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,492.5,1135,1000,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0832028,0.0905961,-7.7073e-05,3.78885e-08,-8.10428e-12,20578.2,37.1212], Tmin=(100,'K'), Tmax=(1074.33,'K')), NASAPolynomial(coeffs=[10.4707,0.0519204,-2.30723e-05,4.37827e-09,-3.06229e-13,18346.3,-13.7368], Tmin=(1074.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(169.955,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: 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(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(ROOJ) + radical(RCCJ)"""),
)

species(
    label = 'CCC[C]=C[CH]COO(854)',
    structure = SMILES('CCC[C]=C[CH]COO'),
    E0 = (167.463,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,1685,370,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.412208,0.101334,-9.20479e-05,4.62033e-08,-9.81249e-12,20296.4,34.0266], Tmin=(100,'K'), Tmax=(1098.32,'K')), NASAPolynomial(coeffs=[13.4079,0.0510022,-2.33102e-05,4.48086e-09,-3.15728e-13,17260.6,-33.9438], Tmin=(1098.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(167.463,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: 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(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(C=CCJCO) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C[CH]C=CCCOO(855)',
    structure = SMILES('[CH2]C[CH]C=CCCOO'),
    E0 = (159.063,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0953394,0.0904649,-6.92257e-05,2.80088e-08,-4.76885e-12,19277.6,35.8816], Tmin=(100,'K'), Tmax=(1338.72,'K')), NASAPolynomial(coeffs=[14.3441,0.0473209,-2.0884e-05,3.93519e-09,-2.73201e-13,15411.5,-37.9925], Tmin=(1338.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(159.063,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: 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(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_S) + radical(RCCJ)"""),
)

species(
    label = 'CCCC=[C][CH]COO(856)',
    structure = SMILES('CCCC=[C][CH]COO'),
    E0 = (167.463,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,1685,370,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.412208,0.101334,-9.20479e-05,4.62033e-08,-9.81249e-12,20296.4,34.0266], Tmin=(100,'K'), Tmax=(1098.32,'K')), NASAPolynomial(coeffs=[13.4079,0.0510022,-2.33102e-05,4.48086e-09,-3.15728e-13,17260.6,-33.9438], Tmin=(1098.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(167.463,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: 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(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(C=CCJCO)"""),
)

species(
    label = '[CH2][CH]CC=CCCOO(857)',
    structure = SMILES('[CH2][CH]CC=CCCOO'),
    E0 = (212.397,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0392055,0.09394,-8.93502e-05,5.29504e-08,-1.39728e-11,25682.2,39.27], Tmin=(100,'K'), Tmax=(879.987,'K')), NASAPolynomial(coeffs=[8.2061,0.0568164,-2.60693e-05,5.00868e-09,-3.52495e-13,24244.9,0.913763], Tmin=(879.987,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(212.397,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: 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(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJC) + radical(RCCJ)"""),
)

species(
    label = 'CCCC=C[CH][CH]OO(858)',
    structure = SMILES('CCC[CH]C=C[CH]OO'),
    E0 = (76.6691,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.515644,0.0852883,-4.59311e-05,2.15569e-09,4.05614e-12,9395.5,36.5983], Tmin=(100,'K'), Tmax=(1124.6,'K')), NASAPolynomial(coeffs=[18.585,0.0404186,-1.68518e-05,3.15705e-09,-2.21188e-13,3640.66,-64.2798], Tmin=(1124.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(76.6691,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(C=CCJO) + radical(Allyl_S)"""),
)

species(
    label = 'C2H4(T)(169)',
    structure = SMILES('[CH2][CH2]'),
    E0 = (318.146,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,180,1436.54,1437.15,2688.96,2689.16],'cm^-1')),
        HinderedRotor(inertia=(0.0257549,'amu*angstrom^2'), symmetry=1, barrier=(17.2441,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.40736,0.0100312,6.40927e-06,-1.41291e-08,5.92671e-12,38288.2,6.11703], Tmin=(100,'K'), Tmax=(954.26,'K')), NASAPolynomial(coeffs=[5.52249,0.00856173,-2.90743e-06,5.02353e-10,-3.44572e-14,37547.8,-5.75276], Tmin=(954.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.146,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""C2H4(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C[CH2](171)',
    structure = SMILES('[CH2]C[CH2]'),
    E0 = (290.499,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.000703322,'amu*angstrom^2'), symmetry=1, barrier=(7.98556,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0167612,'amu*angstrom^2'), symmetry=1, barrier=(29.9599,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.12863,0.0145638,1.31003e-05,-2.16419e-08,7.8594e-12,34974.2,14.113], Tmin=(100,'K'), Tmax=(1043.7,'K')), NASAPolynomial(coeffs=[5.43609,0.0169627,-6.50459e-06,1.20126e-09,-8.4342e-14,33880.3,-0.0512239], Tmin=(1043.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(290.499,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(RCCJ) + radical(RCCJ)"""),
)

species(
    label = '[CH]=C[CH]COO(859)',
    structure = SMILES('[CH]C=CCOO'),
    E0 = (259.152,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1310,387.5,850,1000,2750,2850,1437.5,1250,1305,750,350,354.562,354.563,354.563,354.563],'cm^-1')),
        HinderedRotor(inertia=(0.577152,'amu*angstrom^2'), symmetry=1, barrier=(51.4875,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.577151,'amu*angstrom^2'), symmetry=1, barrier=(51.4876,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.577144,'amu*angstrom^2'), symmetry=1, barrier=(51.4876,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.577147,'amu*angstrom^2'), symmetry=1, barrier=(51.4876,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.78351,0.0512614,-3.44455e-05,1.22576e-08,-1.9079e-12,31246,22.5462], Tmin=(100,'K'), Tmax=(1381.78,'K')), NASAPolynomial(coeffs=[8.04348,0.0331398,-1.47734e-05,2.76635e-09,-1.90673e-13,29516.1,-9.67883], Tmin=(1381.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(259.152,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH2]CCC1[CH]C1COO(860)',
    structure = SMILES('[CH2]CCC1[CH]C1COO'),
    E0 = (271.705,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.461993,0.0876129,-6.15303e-05,2.17894e-08,-3.12779e-12,32847.7,38.2731], Tmin=(100,'K'), Tmax=(1616.75,'K')), NASAPolynomial(coeffs=[19.6483,0.037858,-1.53683e-05,2.75453e-09,-1.8441e-13,26345.1,-68.4088], Tmin=(1616.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(271.705,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(cyclopropane) + radical(RCCJ)"""),
)

species(
    label = 'OOC[CH]C1[CH]CCC1(861)',
    structure = SMILES('OOC[CH]C1[CH]CCC1'),
    E0 = (158.359,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.203141,0.0692696,-1.21034e-05,-2.54568e-08,1.22321e-11,19194.9,37.7789], Tmin=(100,'K'), Tmax=(1081,'K')), NASAPolynomial(coeffs=[14.7993,0.0445203,-1.83627e-05,3.44269e-09,-2.4212e-13,14329.6,-41.6835], Tmin=(1081,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(158.359,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(490.554,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + ring(Cyclopentane) + radical(CCJCOOH) + radical(Cs_S)"""),
)

species(
    label = 'C=CCC=CCCOO(862)',
    structure = SMILES('C=CCC=CCCOO'),
    E0 = (-58.2438,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.278676,0.0899984,-6.75529e-05,2.62411e-08,-4.20638e-12,-6848.14,36.365], Tmin=(100,'K'), Tmax=(1438.18,'K')), NASAPolynomial(coeffs=[16.7251,0.0427058,-1.82274e-05,3.37631e-09,-2.3176e-13,-11739,-51.8471], Tmin=(1438.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-58.2438,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'CCCC=C=CCOO(863)',
    structure = SMILES('CCCC=C=CCOO'),
    E0 = (-17.3797,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0232028,0.0914223,-7.40626e-05,3.31757e-08,-6.39913e-12,-1950.57,33.7828], Tmin=(100,'K'), Tmax=(1180.91,'K')), NASAPolynomial(coeffs=[11.8664,0.0513063,-2.31061e-05,4.40847e-09,-3.08966e-13,-4747.67,-25.3227], Tmin=(1180.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-17.3797,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'CCCC=CC=COO(864)',
    structure = SMILES('CCCC=CC=COO'),
    E0 = (-72.8279,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.848483,0.0933088,-6.38029e-05,1.3299e-08,2.31144e-12,-8573.12,36.264], Tmin=(100,'K'), Tmax=(1046.86,'K')), NASAPolynomial(coeffs=[20.556,0.034816,-1.33664e-05,2.43385e-09,-1.69537e-13,-14331,-74.0765], Tmin=(1046.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-72.8279,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH)"""),
)

species(
    label = 'OH(21)',
    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]CCC=CC1CO1(865)',
    structure = SMILES('[CH2]CCC=CC1CO1'),
    E0 = (123.03,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (111.162,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.538028,0.0627852,-1.9458e-06,-4.63522e-08,2.46624e-11,14934.2,31.5627], Tmin=(100,'K'), Tmax=(911.747,'K')), NASAPolynomial(coeffs=[15.6504,0.0318221,-9.14322e-06,1.42058e-09,-9.31057e-14,10709.7,-48.0044], Tmin=(911.747,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(123.03,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Ethylene_oxide) + radical(RCCJ)"""),
)

species(
    label = 'OOCC1C=CCCC1(780)',
    structure = SMILES('OOCC1C=CCCC1'),
    E0 = (-141.344,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.220594,0.0638299,1.61962e-05,-6.15308e-08,2.62924e-11,-16846.8,29.5489], Tmin=(100,'K'), Tmax=(1016.77,'K')), NASAPolynomial(coeffs=[17.2513,0.0414574,-1.66345e-05,3.16205e-09,-2.27728e-13,-22616.8,-64.2414], Tmin=(1016.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-141.344,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(494.711,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene)"""),
)

species(
    label = '[CH2]CCC=CC(O)C[O](866)',
    structure = SMILES('[CH2]CCC=CC(O)C[O]'),
    E0 = (-0.655787,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.276885,0.0876895,-7.13834e-05,3.33683e-08,-6.89089e-12,50.2884,39.0339], Tmin=(100,'K'), Tmax=(1093.36,'K')), NASAPolynomial(coeffs=[9.65498,0.0533803,-2.43141e-05,4.66824e-09,-3.28544e-13,-2000.44,-7.047], Tmin=(1093.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-0.655787,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CCOJ) + radical(RCCJ)"""),
)

species(
    label = 'CH2(T)(33)',
    structure = SMILES('[CH2]'),
    E0 = (381.08,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([971.045,2816.03,3444.23],'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=[3.71758,0.00127391,2.17347e-06,-3.48858e-09,1.65209e-12,45872.4,1.75298], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.14632,0.00303671,-9.96474e-07,1.50484e-10,-8.57336e-15,46041.3,4.72342], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(381.08,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH2]C[CH]C=CCOO(805)',
    structure = SMILES('[CH2]CC=C[CH]COO'),
    E0 = (158.648,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.116887,0.0850067,-7.23648e-05,3.24414e-08,-6.01815e-12,19220.9,31.1854], Tmin=(100,'K'), Tmax=(1259.26,'K')), NASAPolynomial(coeffs=[14.6724,0.0387715,-1.72905e-05,3.28435e-09,-2.29626e-13,15555,-42.3918], Tmin=(1259.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(158.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(C=CCJCO)"""),
)

species(
    label = '[CH]=CCC[CH2](174)',
    structure = SMILES('[CH]=CCC[CH2]'),
    E0 = (412.04,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,3120,650,792.5,1650,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.13773,'amu*angstrom^2'), symmetry=1, barrier=(3.16668,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.142613,'amu*angstrom^2'), symmetry=1, barrier=(3.27895,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0401941,'amu*angstrom^2'), symmetry=1, barrier=(14.3343,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.84057,0.0407679,-1.49455e-05,-5.21351e-09,3.75878e-12,49640.4,22.2665], Tmin=(100,'K'), Tmax=(1101.28,'K')), NASAPolynomial(coeffs=[9.60318,0.0248088,-9.87412e-06,1.80513e-09,-1.24697e-13,47188.7,-19.3013], Tmin=(1101.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(412.04,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(RCCJ)"""),
)

species(
    label = '[CH]COO(867)',
    structure = SMILES('[CH]COO'),
    E0 = (270.637,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2850,1437.5,1250,1305,750,350,885.254,885.346,885.44],'cm^-1')),
        HinderedRotor(inertia=(0.179805,'amu*angstrom^2'), symmetry=1, barrier=(4.13406,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.179694,'amu*angstrom^2'), symmetry=1, barrier=(4.13151,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.179568,'amu*angstrom^2'), symmetry=1, barrier=(4.12863,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (60.052,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.49959,0.0305755,-2.60291e-05,1.1512e-08,-2.04187e-12,32606.1,16.6239], Tmin=(100,'K'), Tmax=(1347.3,'K')), NASAPolynomial(coeffs=[9.04306,0.0111485,-4.40003e-06,8.09539e-10,-5.59424e-14,30842.9,-16.8952], Tmin=(1347.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(270.637,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet)"""),
)

species(
    label = '[CH2]CC=CC=CCOO(868)',
    structure = SMILES('[CH2]CC=CC=CCOO'),
    E0 = (122.84,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.386474,0.0914066,-7.54763e-05,3.25896e-08,-5.74722e-12,14936.2,36.5685], Tmin=(100,'K'), Tmax=(1335.56,'K')), NASAPolynomial(coeffs=[17.2482,0.0385916,-1.61595e-05,2.98116e-09,-2.0499e-13,10225.7,-53.6117], Tmin=(1335.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(122.84,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C[CH]CC=CCOO(804)',
    structure = SMILES('[CH2]C[CH]CC=CCOO'),
    E0 = (217.966,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.721605,0.0839313,-4.44793e-05,-4.36149e-08,5.90154e-11,26321.6,37.1768], Tmin=(100,'K'), Tmax=(503.22,'K')), NASAPolynomial(coeffs=[5.8944,0.0606626,-2.83237e-05,5.46646e-09,-3.84952e-13,25575,13.5279], Tmin=(503.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(217.966,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: 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(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]CCC[C]=CCOO(869)',
    structure = SMILES('[CH2]CCC[C]=CCOO'),
    E0 = (261.349,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,1685,370,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0819532,0.0968643,-9.43189e-05,5.57422e-08,-1.44625e-11,31574,37.8272], Tmin=(100,'K'), Tmax=(899.077,'K')), NASAPolynomial(coeffs=[9.13794,0.0558455,-2.58847e-05,4.99886e-09,-3.52878e-13,29916.1,-5.67273], Tmin=(899.077,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(261.349,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: 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(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2][CH]CCC=CCOO(870)',
    structure = SMILES('[CH2][CH]CCC=CCOO'),
    E0 = (217.954,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0758942,0.0933554,-9.21579e-05,5.94156e-08,-1.72874e-11,26348.8,39.5214], Tmin=(100,'K'), Tmax=(801.13,'K')), NASAPolynomial(coeffs=[7.04505,0.058557,-2.69993e-05,5.19047e-09,-3.65063e-13,25232.3,7.44495], Tmin=(801.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(217.954,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: 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(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJC) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CCCC=[C]COO(871)',
    structure = SMILES('[CH2]CCCC=[C]COO'),
    E0 = (261.349,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0819532,0.0968643,-9.43189e-05,5.57422e-08,-1.44625e-11,31574,37.8272], Tmin=(100,'K'), Tmax=(899.077,'K')), NASAPolynomial(coeffs=[9.13794,0.0558455,-2.58847e-05,4.99886e-09,-3.52878e-13,29916.1,-5.67273], Tmin=(899.077,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(261.349,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: 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(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2]CCCC=C[CH]OO(516)',
    structure = SMILES('[CH2]CCCC=C[CH]OO'),
    E0 = (140.803,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.802492,0.0924866,-6.85344e-05,2.54541e-08,-3.79496e-12,17118.4,40.5371], Tmin=(100,'K'), Tmax=(1579.3,'K')), NASAPolynomial(coeffs=[21.7309,0.0354139,-1.43267e-05,2.57116e-09,-1.7259e-13,10001.1,-78.4704], Tmin=(1579.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(140.803,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(C=CCJO) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CCCC=CCO[O](872)',
    structure = SMILES('[CH2]CCCC=CCO[O]'),
    E0 = (175.512,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,492.5,1135,1000,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.21008,0.0888731,-7.55646e-05,3.82789e-08,-8.60526e-12,21241.1,37.0545], Tmin=(100,'K'), Tmax=(1015.99,'K')), NASAPolynomial(coeffs=[9.03353,0.0541346,-2.42769e-05,4.62511e-09,-3.24204e-13,19448.2,-5.65353], Tmin=(1015.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(175.512,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: 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(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(ROOJ) + radical(RCCJ)"""),
)

species(
    label = 'CCC[CH]C=[C]COO(873)',
    structure = SMILES('CCC[CH]C=[C]COO'),
    E0 = (197.216,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,1685,370,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.16588,0.0901039,-7.3038e-05,3.36252e-08,-6.81175e-12,23852.7,34.0288], Tmin=(100,'K'), Tmax=(1114.05,'K')), NASAPolynomial(coeffs=[10.1425,0.0542832,-2.48081e-05,4.76393e-09,-3.35175e-13,21629.8,-15.1803], Tmin=(1114.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(197.216,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(Allyl_S)"""),
)

species(
    label = 'OOCC1[CH][CH]CCC1(838)',
    structure = SMILES('OOCC1[CH][CH]CCC1'),
    E0 = (113.646,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.507403,0.0672437,-1.33685e-05,-1.41411e-08,5.66064e-12,13801.7,32.0582], Tmin=(100,'K'), Tmax=(1344.67,'K')), NASAPolynomial(coeffs=[13.706,0.0523221,-2.38751e-05,4.5294e-09,-3.13303e-13,8051.57,-43.7087], Tmin=(1344.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(113.646,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(494.711,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + ring(Cyclohexane) + radical(cyclohexane) + radical(Cs_S)"""),
)

species(
    label = 'CCC=CC=CCOO(874)',
    structure = SMILES('CCC=CC=CCOO'),
    E0 = (-82.4062,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.620462,0.0928909,-7.22964e-05,2.90799e-08,-4.75276e-12,-9737.82,35.6281], Tmin=(100,'K'), Tmax=(1438.75,'K')), NASAPolynomial(coeffs=[18.9203,0.0385636,-1.56561e-05,2.83464e-09,-1.92307e-13,-15360.6,-65.7531], Tmin=(1438.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-82.4062,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H)"""),
)

species(
    label = 'C=CCCC=CCOO(875)',
    structure = SMILES('C=CCCC=CCOO'),
    E0 = (-53.9564,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.050508,0.0873227,-6.33605e-05,2.38667e-08,-3.75097e-12,-6342.78,35.8983], Tmin=(100,'K'), Tmax=(1444.97,'K')), NASAPolynomial(coeffs=[15.214,0.0450674,-1.94962e-05,3.62911e-09,-2.49596e-13,-10754.1,-43.3627], Tmin=(1444.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-53.9564,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]CCC1C=CCO1(876)',
    structure = SMILES('[CH2]CCC1C=CCO1'),
    E0 = (35.7842,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (111.162,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.869315,0.049665,3.34841e-05,-7.54757e-08,3.11502e-11,4433.55,29.4356], Tmin=(100,'K'), Tmax=(994.299,'K')), NASAPolynomial(coeffs=[16.0657,0.0346161,-1.33373e-05,2.53275e-09,-1.84392e-13,-866.473,-55.2471], Tmin=(994.299,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(35.7842,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(444.824,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(25dihydrofuran) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CC([CH2])C=CCOO(779)',
    structure = SMILES('[CH2]CC([CH2])C=CCOO'),
    E0 = (220.618,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,3615,1310,387.5,850,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4155.67,'J/mol'), sigma=(7.16967,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=649.11 K, Pc=25.59 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.216312,0.0937695,-8.08145e-05,3.91838e-08,-8.03358e-12,26685.1,39.3506], Tmin=(100,'K'), Tmax=(1139.04,'K')), NASAPolynomial(coeffs=[12.8689,0.047818,-2.03015e-05,3.76652e-09,-2.60131e-13,23704.2,-25.4816], Tmin=(1139.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(220.618,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Isobutyl) + radical(RCCJ)"""),
)

species(
    label = 'OOCC=CC1CCC1(782)',
    structure = SMILES('OOCC=CC1CCC1'),
    E0 = (-31.5335,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.182765,0.0665586,3.79399e-06,-4.6794e-08,2.07442e-11,-3640.11,33.9169], Tmin=(100,'K'), Tmax=(1032.21,'K')), NASAPolynomial(coeffs=[16.6104,0.0418804,-1.6992e-05,3.21795e-09,-2.3003e-13,-9108.13,-55.917], Tmin=(1032.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-31.5335,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(490.554,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutane)"""),
)

species(
    label = '[CH2]CCC(O)C=CC[O](877)',
    structure = SMILES('[CH2]CCC(O)C=CC[O]'),
    E0 = (4.90113,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.394616,0.0860524,-7.0088e-05,3.39395e-08,-7.43888e-12,713.631,39.0017], Tmin=(100,'K'), Tmax=(1022.68,'K')), NASAPolynomial(coeffs=[8.15096,0.0557151,-2.55911e-05,4.93274e-09,-3.48017e-13,-872.821,1.40783], Tmin=(1022.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(4.90113,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(CCOJ)"""),
)

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 = (134.867,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (240.125,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (280.507,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (350.98,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (415.474,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (216.887,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (259.141,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (286.746,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (313.615,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (413.472,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (254.111,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (405.162,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (272.539,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (211.771,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (577.463,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (207.362,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (279.897,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (208.111,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (445.692,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (550.037,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (370.496,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (195.814,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (143.235,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (169.385,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (159.841,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (180.511,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (143.068,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (236.538,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (539.727,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (682.677,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (336.222,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (299.331,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (343.068,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (461.545,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (342.498,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (392.601,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (553.267,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (255.218,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (359.137,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (161.227,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (213.115,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (223.836,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (189.259,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (380.553,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (142.775,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (200.138,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['C5H7O2(6)', 'C2H4(45)'],
    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 = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['OOC[CH][CH]C1CCC1(844)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.20551e+07,'s^-1'), n=1.225, Ea=(105.258,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 101.6 to 105.3 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(19)', 'C=CCC=C[CH]COO(845)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(3.01e+08,'cm^3/(mol*s)'), n=1.6, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 10 used for Cds-CsH_Cds-HH;HJ
Exact match found for rate rule [Cds-CsH_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(19)', '[CH2]CCC=CC=COO(846)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(2.182e+10,'cm^3/(mol*s)'), n=0.859, Ea=(6.76971,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Cds-OsH_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(19)', '[CH2]CCC=C=CCOO(847)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(5.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(15.8155,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2714 used for Ca_Cds-CsH;HJ
Exact match found for rate rule [Ca_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C2H4(45)', '[CH2]C=C[CH]COO(380)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(1350,'cm^3/(mol*s)','*|/',2), n=2.7, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 3 used for Cds-HH_Cds-HH;CsJ-CdHH
Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdHH]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C7H11(5)', 'HO2(26)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.000336243,'m^3/(mol*s)'), n=2.89, Ea=(39.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds;OJ-O2s] for rate rule [Cds-HH_Cds-CdH;OJ-O2s]
Euclidian distance = 3.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['C[CH]CC=C[CH]COO(848)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(718000,'s^-1'), n=2.05, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""From training reaction 147 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]CCC=CC[CH]OO(849)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(5.46162e+08,'s^-1'), n=1.28739, Ea=(107.082,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_1H;Cs_H_out_H/Cd] for rate rule [R2H_S;C_rad_out_H/NonDeO;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]CCC=[C]CCOO(850)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(2.66329e+10,'s^-1'), n=0.993, Ea=(157.679,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['CC[CH]C=C[CH]COO(851)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(25000,'s^-1'), n=2.28, Ea=(119.244,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 85 used for R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/Cd
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]CC[C]=CCCOO(852)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.182e+10,'s^-1'), n=0.86, Ea=(149.369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 200 used for R3H_DS;Cd_rad_out_Cs;Cs_H_out_H/NonDeC
Exact match found for rate rule [R3H_DS;Cd_rad_out_Cs;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]CCC=CCCO[O](853)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(657459,'s^-1'), n=1.87237, Ea=(102.584,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R4H_SSS_OCs;O_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['CCC[C]=C[CH]COO(854)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Cd_rad_out;Cs_H_out] for rate rule [R4H_SSS;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 2.44948974278
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]C[CH]C=CCCOO(855)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(2e+10,'s^-1'), n=0, Ea=(418.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['CCCC=[C][CH]COO(856)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(263079,'s^-1'), n=1.73643, Ea=(39.8993,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_2H] for rate rule [R5H_DSSS;Cd_rad_out;Cs_H_out_2H]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2][CH]CC=CCCOO(857)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(662081,'s^-1'), n=1.61604, Ea=(67.5001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5H;Y_rad_out;Cs_H_out_H/NonDeC] + [R5H_SSMS;Y_rad_out;Cs_H_out] for rate rule [R5H_SSMS;Y_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['CCCC=C[CH][CH]OO(858)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(4916.36,'s^-1'), n=1.73954, Ea=(73.2432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R7Hall;Y_rad_out;Cs_H_out_OOH/H] + [R7Hall;C_rad_out_2H;Cs_H_out] for rate rule [R7HJ_5;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 = ['C2H4(T)(169)', '[CH2]C=C[CH]COO(380)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(3.13324e+07,'m^3/(mol*s)'), n=0.074875, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cd;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]C[CH2](171)', '[CH]=C[CH]COO(859)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(4.99622e+08,'m^3/(mol*s)'), n=-0.468547, Ea=(0.3861,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_rad;C_pri_rad] for rate rule [Cd_rad;C_rad/H2/Cs]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['[CH2]CCC1[CH]C1COO(860)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(6.48125e+10,'s^-1'), n=0.454219, Ea=(235.628,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;doublebond_intra_pri_HNd_Cs;radadd_intra_cs] + [R3_D;doublebond_intra_pri;radadd_intra_cs] for rate rule [R3_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs]
Euclidian distance = 2.82842712475
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['OOC[CH]C1[CH]CCC1(861)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.33457e+07,'s^-1'), n=1.02667, Ea=(60.9469,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_CsCs_HH_D;doublebond_intra_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['C=CCC=CCCOO(862)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['CCCC=C=CCOO(863)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(3.21e+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 [R5radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['CCCC=CC=COO(864)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['OH(21)', '[CH2]CCC=CC1CO1(865)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.38e+12,'s^-1','*|/',1.2), n=0, Ea=(45.6433,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2OO_S;C_sec_rad_intra;OOH] for rate rule [R2OO_S;C_rad/H/OneDe_intra;OOH]
Euclidian distance = 1.0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['OOCC1C=CCCC1(780)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(2.53377e+11,'s^-1'), n=0.0685, Ea=(8.20064,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6;C_rad_out_2H;Cpri_rad_out_single] + [R6_SSSDS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R6_SSSDS;C_rad_out_2H;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction28',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['[CH2]CCC=CC(O)C[O](866)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(2.69e+11,'s^-1'), n=0, Ea=(101.671,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2OOH_S;C_rad_out_1H] for rate rule [R2OOH_S;C_rad_out_H/OneDe]
Euclidian distance = 1.0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction29',
    reactants = ['CH2(T)(33)', '[CH2]C[CH]C=CCOO(805)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH]=CCC[CH2](174)', '[CH]COO(867)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_pri_rad;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction31',
    reactants = ['H(19)', '[CH2]CC=CC=CCOO(868)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.35e+08,'cm^3/(mol*s)'), n=1.64, Ea=(1.58992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2557 used for Cds-CsH_Cds-CdH;HJ
Exact match found for rate rule [Cds-CsH_Cds-CdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction32',
    reactants = ['C5H7O2(6)', 'C2H4(T)(169)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(0.0534234,'m^3/(mol*s)'), n=2.459, Ea=(4.91982,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-CdH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH2]C[CH]CC=CCOO(804)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(1.682e+10,'s^-1'), n=0.35, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 160 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction34',
    reactants = ['[CH2]CCC[C]=CCOO(869)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(1.9054e+11,'s^-1'), n=0.853, Ea=(200.196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction35',
    reactants = ['[CH2][CH]CCC=CCOO(870)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(1.29711e+07,'s^-1'), n=1.52333, Ea=(124.544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;Y_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction36',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['[CH2]CCCC=[C]COO(871)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(3.96e+10,'s^-1'), n=0.83, Ea=(257.734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 201 used for R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd
Exact match found for rate rule [R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction37',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['[CH2]CCCC=C[CH]OO(516)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(2e+10,'s^-1'), n=0, Ea=(418.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_OOH/H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction38',
    reactants = ['[CH2]CCCC=CCO[O](872)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(3.12e+09,'s^-1'), n=0, Ea=(79.7052,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6H;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R6H_RSSMS;O_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction39',
    reactants = ['CCC[CH]C=[C]COO(873)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(7.74e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cs;Cs_H_out_2H] for rate rule [R6HJ_2;Cd_rad_out_Cs;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction40',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['OOCC1[CH][CH]CCC1(838)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(1.26e+06,'s^-1'), n=1.02, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R6_linear;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction41',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['CCC=CC=CCOO(874)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(4.00798e+09,'s^-1'), n=0.37, Ea=(78.2471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad;XH_Rrad_De] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction42',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['C=CCCC=CCOO(875)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(5.2748e+09,'s^-1'), n=0.37, Ea=(88.9686,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad_De;XH_Rrad] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction43',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['OH(21)', '[CH2]CCC1C=CCO1(876)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(3.63e+10,'s^-1','*|/',1.41), n=0, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4OO;C_rad/H/NonDeC_intra;OOH] for rate rule [R4OO_SDS;C_rad/H/NonDeC_intra;OOH]
Euclidian distance = 1.0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2]CC([CH2])C=CCOO(779)'],
    products = ['[CH2]CC[CH]C=CCOO(778)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction45',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['OOCC=CC1CCC1(782)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_H/OneDe;Cpri_rad_out_2H] + [R4_SSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_H/OneDe;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction46',
    reactants = ['[CH2]CC[CH]C=CCOO(778)'],
    products = ['[CH2]CCC(O)C=CC[O](877)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(1e+10,'s^-1'), n=0, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4OOH;C_rad_out_H/NonDeC] for rate rule [R4OOH_SDS;C_rad_out_H/NonDeC]
Euclidian distance = 1.0
family: intra_OH_migration"""),
)

network(
    label = '148',
    isomers = [
        '[CH2]CC[CH]C=CCOO(778)',
    ],
    reactants = [
        ('C5H7O2(6)', 'C2H4(45)'),
        ('C7H11(5)', 'HO2(26)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '148',
    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,
)

