species(
    label = 'C=C([O])C[CH]CCC(680)',
    structure = SMILES('C=C([O])C[CH]CCC'),
    E0 = (29.842,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.518378,0.0776892,-5.73111e-05,2.3932e-08,-4.34637e-12,3713.37,33.4293], Tmin=(100,'K'), Tmax=(1241.08,'K')), NASAPolynomial(coeffs=[10.2484,0.0463291,-1.94084e-05,3.57187e-09,-2.45067e-13,1298.23,-15.614], Tmin=(1241.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(29.842,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(RCCJCC)"""),
)

species(
    label = 'CH2CO(27)',
    structure = SMILES('C=C=O'),
    E0 = (-60.8183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-60.8183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CH2CO""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C=CCCC(91)',
    structure = SMILES('C=CCCC'),
    E0 = (-40.302,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,434.463,434.463],'cm^-1')),
        HinderedRotor(inertia=(0.073694,'amu*angstrom^2'), symmetry=1, barrier=(9.87108,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0736941,'amu*angstrom^2'), symmetry=1, barrier=(9.87108,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0736941,'amu*angstrom^2'), symmetry=1, barrier=(9.87108,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (70.1329,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3052.11,'J/mol'), sigma=(5.53315,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=476.73 K, Pc=40.88 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.90151,0.0362535,1.29138e-05,-3.55774e-08,1.43071e-11,-4763.1,19.8563], Tmin=(100,'K'), Tmax=(1027.61,'K')), NASAPolynomial(coeffs=[9.2806,0.0304043,-1.19376e-05,2.20665e-09,-1.55068e-13,-7487.39,-21.821], Tmin=(1027.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-40.302,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'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)"""),
)

species(
    label = '[CH2]C1([O])CC1CCC(2659)',
    structure = SMILES('[CH2]C1([O])CC1CCC'),
    E0 = (188.388,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.254532,0.0802705,-4.11131e-05,-4.40648e-09,7.51926e-12,22822.6,30.2154], Tmin=(100,'K'), Tmax=(1029.17,'K')), NASAPolynomial(coeffs=[18.155,0.034991,-1.34091e-05,2.45088e-09,-1.71532e-13,17642,-65.8885], Tmin=(1029.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(188.388,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(CC(C)2OJ) + radical(CJC(C)2O)"""),
)

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,25472.7,-0.459785], Tmin=(4383.16,'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=C([O])CC=CCC(2684)',
    structure = SMILES('C=C([O])CC=CCC'),
    E0 = (-46.6751,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,203.857,203.922,203.933,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00405432,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.569886,'amu*angstrom^2'), symmetry=1, barrier=(16.8034,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.569737,'amu*angstrom^2'), symmetry=1, barrier=(16.8036,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.569787,'amu*angstrom^2'), symmetry=1, barrier=(16.8038,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (111.162,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.218383,0.0712955,-3.27653e-05,-7.4722e-09,7.79364e-12,-5467.24,32.6743], Tmin=(100,'K'), Tmax=(1024.19,'K')), NASAPolynomial(coeffs=[15.962,0.0337267,-1.27728e-05,2.31558e-09,-1.61179e-13,-9946.61,-49.78], Tmin=(1024.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-46.6751,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C([O])C=CCCC(2685)',
    structure = SMILES('C=C([O])C=CCCC'),
    E0 = (-64.6182,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,321.783,322.047,322.261,322.341],'cm^-1')),
        HinderedRotor(inertia=(0.161364,'amu*angstrom^2'), symmetry=1, barrier=(11.8762,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161527,'amu*angstrom^2'), symmetry=1, barrier=(11.8743,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.1616,'amu*angstrom^2'), symmetry=1, barrier=(11.8749,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161313,'amu*angstrom^2'), symmetry=1, barrier=(11.8732,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (111.162,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.134408,0.0802798,-5.3523e-05,1.05246e-08,2.36428e-12,-7613.66,30.5412], Tmin=(100,'K'), Tmax=(1023.82,'K')), NASAPolynomial(coeffs=[17.1616,0.0322922,-1.1913e-05,2.11595e-09,-1.45249e-13,-12181.8,-58.3227], Tmin=(1023.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-64.6182,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C2H5(32)',
    structure = SMILES('C[CH2]'),
    E0 = (107.874,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1190.59,1642.33,1643.48,3621.68,3622.96],'cm^-1')),
        HinderedRotor(inertia=(0.866827,'amu*angstrom^2'), symmetry=1, barrier=(19.9301,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (29.0611,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2097.75,'J/mol'), sigma=(4.302,'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=[4.24186,-0.00356905,4.82667e-05,-5.85401e-08,2.25805e-11,12969,4.44704], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.32196,0.0123931,-4.39681e-06,7.0352e-10,-4.18435e-14,12175.9,0.171104], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(107.874,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""C2H5""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C=CCC(=C)[O](2079)',
    structure = SMILES('C=CCC(=C)[O]'),
    E0 = (11.996,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,3010,987.5,1337.5,450,1655,350,440,435,1725,418.77,418.77,418.771],'cm^-1')),
        HinderedRotor(inertia=(0.0836115,'amu*angstrom^2'), symmetry=1, barrier=(10.405,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0836112,'amu*angstrom^2'), symmetry=1, barrier=(10.405,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.5929,0.0429332,-6.67824e-06,-2.41517e-08,1.30459e-11,1538.45,23.0214], Tmin=(100,'K'), Tmax=(966.305,'K')), NASAPolynomial(coeffs=[13.0983,0.0190582,-6.48606e-06,1.15215e-09,-8.1493e-14,-1793.97,-37.8286], Tmin=(966.305,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(11.996,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2][C]=O(266)',
    structure = SMILES('[CH2][C]=O'),
    E0 = (160.185,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,539.612,539.669],'cm^-1')),
        HinderedRotor(inertia=(0.000578908,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.39563,0.0101365,2.30741e-06,-8.97566e-09,3.68242e-12,19290.3,10.0703], Tmin=(100,'K'), Tmax=(1068.9,'K')), NASAPolynomial(coeffs=[6.35055,0.00638951,-2.69368e-06,5.4221e-10,-4.02476e-14,18240.9,-6.33602], Tmin=(1068.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.185,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CJC=O) + radical(CsCJ=O)"""),
)

species(
    label = '[CH2][CH]CCC(94)',
    structure = SMILES('[CH2][CH]CCC'),
    E0 = (231.608,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,2277.12,3115.06],'cm^-1')),
        HinderedRotor(inertia=(0.00120835,'amu*angstrom^2'), symmetry=1, barrier=(8.32054,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.118513,'amu*angstrom^2'), symmetry=1, barrier=(8.32027,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.57207,'amu*angstrom^2'), symmetry=1, barrier=(40.1626,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.572137,'amu*angstrom^2'), symmetry=1, barrier=(40.1627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.1329,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.95927,0.043164,-1.89531e-05,3.28957e-09,-1.25694e-13,27931,23.7177], Tmin=(100,'K'), Tmax=(1936.27,'K')), NASAPolynomial(coeffs=[12.6504,0.0264642,-1.01886e-05,1.70857e-09,-1.07055e-13,22781.1,-37.5325], Tmin=(1936.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(231.608,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + radical(RCCJ)"""),
)

species(
    label = 'C=C([O])CC[CH]CC(2686)',
    structure = SMILES('C=C([O])CC[CH]CC'),
    E0 = (29.842,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.518363,0.0776893,-5.73114e-05,2.39323e-08,-4.34646e-12,3713.37,33.4294], Tmin=(100,'K'), Tmax=(1241.04,'K')), NASAPolynomial(coeffs=[10.2483,0.0463293,-1.94085e-05,3.5719e-09,-2.4507e-13,1298.27,-15.6134], Tmin=(1241.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(29.842,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(RCCJCC) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C([O])[CH]CCCC(2674)',
    structure = SMILES('[CH2]C([O])=CCCCC'),
    E0 = (-17.945,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.409798,0.0859153,-6.83492e-05,2.8942e-08,-4.9594e-12,-1990.31,34.4575], Tmin=(100,'K'), Tmax=(1391.65,'K')), NASAPolynomial(coeffs=[17.6741,0.0339373,-1.23248e-05,2.10386e-09,-1.38157e-13,-7023.65,-58.7638], Tmin=(1391.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-17.945,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C([O])CCC[CH]C(2687)',
    structure = SMILES('C=C([O])CCC[CH]C'),
    E0 = (29.83,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.324683,0.0790752,-5.86981e-05,2.4173e-08,-4.23372e-12,3721.26,34.2947], Tmin=(100,'K'), Tmax=(1306.27,'K')), NASAPolynomial(coeffs=[12.022,0.0432558,-1.75661e-05,3.18078e-09,-2.16098e-13,665.297,-25.2635], Tmin=(1306.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(29.83,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(RCCJC) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C(O)[CH][CH]CCC(2688)',
    structure = SMILES('[CH2]C(O)=C[CH]CCC'),
    E0 = (-14.6371,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.335334,0.081959,-4.31907e-05,-6.71248e-09,9.80172e-12,-1592.44,31.5732], Tmin=(100,'K'), Tmax=(982.968,'K')), NASAPolynomial(coeffs=[19.2392,0.0316587,-1.12277e-05,1.9902e-09,-1.38401e-13,-6858.83,-69.74], Tmin=(982.968,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-14.6371,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(O)CJ) + radical(Allyl_S)"""),
)

species(
    label = '[CH]=C(O)C[CH]CCC(2689)',
    structure = SMILES('[CH]=C(O)C[CH]CCC'),
    E0 = (139.133,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,350,440,435,1725,3120,650,792.5,1650,3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.125697,0.0875649,-7.46579e-05,3.47307e-08,-6.66851e-12,16885,34.6447], Tmin=(100,'K'), Tmax=(1230.42,'K')), NASAPolynomial(coeffs=[14.7073,0.0393428,-1.5869e-05,2.87686e-09,-1.96205e-13,13234.9,-39.9912], Tmin=(1230.42,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(139.133,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(RCCJCC) + radical(Cds_P)"""),
)

species(
    label = '[CH2]CCCCC(=C)[O](2690)',
    structure = SMILES('[CH2]CCCCC(=C)[O]'),
    E0 = (40.6301,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2950,3100,1380,975,1025,1650,350,440,435,1725,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.229517,0.0840794,-6.46544e-05,2.6249e-08,-4.34515e-12,5046.24,35.3445], Tmin=(100,'K'), Tmax=(1423.61,'K')), NASAPolynomial(coeffs=[16.9488,0.0358117,-1.37957e-05,2.43178e-09,-1.62534e-13,155.298,-53.5977], Tmin=(1423.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(40.6301,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(RCCJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]=C([O])CCCCC(2691)',
    structure = SMILES('[CH]=C([O])CCCCC'),
    E0 = (82.4799,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.286934,0.0862846,-6.904e-05,2.93268e-08,-5.07622e-12,10080.9,34.1641], Tmin=(100,'K'), Tmax=(1367.18,'K')), NASAPolynomial(coeffs=[16.868,0.036094,-1.39737e-05,2.47545e-09,-1.66254e-13,5390.1,-53.964], Tmin=(1367.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(82.4799,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C(O)C[CH][CH]CC(2692)',
    structure = SMILES('C=C(O)C[CH][CH]CC'),
    E0 = (86.4955,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,350,440,435,1725,3000,3050,390,425,1340,1360,335,370,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'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 = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.489916,0.0809566,-6.88245e-05,3.57157e-08,-8.20723e-12,10526.2,34.6084], Tmin=(100,'K'), Tmax=(1001.38,'K')), NASAPolynomial(coeffs=[8.4686,0.0490857,-2.10838e-05,3.93234e-09,-2.72307e-13,8928.31,-3.89513], Tmin=(1001.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(86.4955,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(RCCJCC) + radical(RCCJCC)"""),
)

species(
    label = 'C=C(O)C[CH]C[CH]C(2693)',
    structure = SMILES('C=C(O)C[CH]C[CH]C'),
    E0 = (86.4835,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,350,440,435,1725,3000,3050,390,425,1340,1360,335,370,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'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 = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.385589,0.0813775,-6.72312e-05,3.25931e-08,-6.84839e-12,10530.1,35.1472], Tmin=(100,'K'), Tmax=(1098.71,'K')), NASAPolynomial(coeffs=[10.0071,0.0463491,-1.94095e-05,3.57635e-09,-2.45963e-13,8415.83,-12.177], Tmin=(1098.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(86.4835,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(RCCJC) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]CC[CH]CC(=C)O(2694)',
    structure = SMILES('[CH2]CC[CH]CC(=C)O'),
    E0 = (97.2836,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,3615,1277.5,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,200,800,1200,1600],'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 = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0390776,0.0850628,-6.94301e-05,3.07942e-08,-5.65378e-12,11848.9,35.7169], Tmin=(100,'K'), Tmax=(1278.99,'K')), NASAPolynomial(coeffs=[14.5675,0.0393811,-1.58546e-05,2.86827e-09,-1.95178e-13,8112.6,-38.3458], Tmin=(1278.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(97.2836,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(RCCJCC) + radical(RCCJ)"""),
)

species(
    label = 'CCC[CH]C[C]1CO1(2695)',
    structure = SMILES('CCC[CH]C[C]1CO1'),
    E0 = (176.012,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.330931,0.0825491,-7.97905e-05,5.2957e-08,-1.5217e-11,21299.6,32.5845], Tmin=(100,'K'), Tmax=(915.071,'K')), NASAPolynomial(coeffs=[6.93367,0.0493972,-1.84157e-05,3.12011e-09,-2.01805e-13,20270.8,2.29742], Tmin=(915.071,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(176.012,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(RCCJCC) + radical(C2CsJO)"""),
)

species(
    label = 'CCCC1C[C]([O])C1(2696)',
    structure = SMILES('CCCC1C[C]([O])C1'),
    E0 = (168.009,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.379703,0.0647134,-4.74191e-06,-3.48991e-08,1.64243e-11,20350.1,30.2123], Tmin=(100,'K'), Tmax=(1030.77,'K')), NASAPolynomial(coeffs=[15.2836,0.0395507,-1.5671e-05,2.92053e-09,-2.06599e-13,15541.8,-50.5616], Tmin=(1030.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(168.009,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclobutane) + radical(CC(C)OJ) + radical(C2CsJOH)"""),
)

species(
    label = 'C=C(O)C=CCCC(2697)',
    structure = SMILES('C=C(O)C=CCCC'),
    E0 = (-202.423,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.454917,0.0837242,-4.42085e-05,-8.80429e-09,1.13011e-11,-24172.7,30.19], Tmin=(100,'K'), Tmax=(973.796,'K')), NASAPolynomial(coeffs=[20.5836,0.0294621,-1.01576e-05,1.79452e-09,-1.25606e-13,-29794.8,-78.5782], Tmin=(973.796,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-202.423,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C(O)CC=CCC(2698)',
    structure = SMILES('C=C(O)CC=CCC'),
    E0 = (-184.48,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.113303,0.0748779,-2.39629e-05,-2.60941e-08,1.64096e-11,-22025.8,32.3628], Tmin=(100,'K'), Tmax=(981.459,'K')), NASAPolynomial(coeffs=[19.4085,0.0308531,-1.09916e-05,1.98796e-09,-1.41015e-13,-27569.4,-70.1731], Tmin=(981.459,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-184.48,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'CH2(S)(24)',
    structure = SMILES('[CH2]'),
    E0 = (418.921,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1358.21,2621.43,3089.55],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19331,-0.00233105,8.15676e-06,-6.62986e-09,1.93233e-12,50366.2,-0.746734], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.13502,0.00289594,-8.16668e-07,1.13573e-10,-6.36263e-15,50504.1,4.06031], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(418.921,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C=C([O])C[CH]CC(672)',
    structure = SMILES('C=C([O])C[CH]CC'),
    E0 = (53.6223,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,180,922.253,2699.62,2699.64],'cm^-1')),
        HinderedRotor(inertia=(0.206608,'amu*angstrom^2'), symmetry=1, barrier=(4.75034,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0231709,'amu*angstrom^2'), symmetry=1, barrier=(13.984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.60819,'amu*angstrom^2'), symmetry=1, barrier=(13.9835,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.608191,'amu*angstrom^2'), symmetry=1, barrier=(13.9835,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3795.8,'J/mol'), sigma=(6.58551,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=592.90 K, Pc=30.16 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.11849,0.0634506,-4.53406e-05,1.82343e-08,-3.18074e-12,6552.72,29.0296], Tmin=(100,'K'), Tmax=(1288.32,'K')), NASAPolynomial(coeffs=[9.3483,0.037899,-1.55914e-05,2.84022e-09,-1.93571e-13,4432.15,-12.7595], Tmin=(1288.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.6223,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]C(CC)CC(=C)[O](2699)',
    structure = SMILES('[CH2]C(CC)CC(=C)[O]'),
    E0 = (34.7717,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.145018,0.0815686,-5.40325e-05,1.18726e-08,1.7861e-12,4339.68,34.7484], Tmin=(100,'K'), Tmax=(1010.57,'K')), NASAPolynomial(coeffs=[15.8418,0.0361105,-1.30093e-05,2.25923e-09,-1.52441e-13,198.582,-47.0489], Tmin=(1010.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(34.7717,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(Isobutyl) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]C(CCC)C(=C)[O](681)',
    structure = SMILES('[CH2]C(CCC)C(=C)[O]'),
    E0 = (32.4941,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3956.45,'J/mol'), sigma=(6.929,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=617.99 K, Pc=26.99 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.135783,0.0811815,-5.21764e-05,9.23563e-09,2.92878e-12,4065.63,34.7497], Tmin=(100,'K'), Tmax=(997.781,'K')), NASAPolynomial(coeffs=[15.9945,0.0357406,-1.27634e-05,2.21128e-09,-1.49308e-13,-110.199,-47.8291], Tmin=(997.781,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(32.4941,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(Isobutyl)"""),
)

species(
    label = 'C=C1CC(CCC)O1(2641)',
    structure = SMILES('C=C1CC(CCC)O1'),
    E0 = (-139.221,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.305474,0.0583872,3.55144e-05,-9.71407e-08,4.47485e-11,-16590.3,24.5647], Tmin=(100,'K'), Tmax=(927.425,'K')), NASAPolynomial(coeffs=[21.536,0.0254608,-6.07625e-06,9.3434e-10,-6.73425e-14,-23050.2,-89.857], Tmin=(927.425,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-139.221,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(2methyleneoxetane)"""),
)

species(
    label = '[CH]CCC(90)',
    structure = SMILES('[CH]CCC'),
    E0 = (304.191,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,326.389,326.409,1407.27,2766.46],'cm^-1')),
        HinderedRotor(inertia=(0.0015825,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.131812,'amu*angstrom^2'), symmetry=1, barrier=(9.96589,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.131821,'amu*angstrom^2'), symmetry=1, barrier=(9.96615,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.1063,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.09982,0.0375762,-2.10973e-05,5.90412e-09,-6.68311e-13,36657.6,16.6014], Tmin=(100,'K'), Tmax=(1987.25,'K')), NASAPolynomial(coeffs=[11.3193,0.0190193,-7.09066e-06,1.20536e-09,-7.72079e-14,32993.3,-34.2086], Tmin=(1987.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(304.191,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet)"""),
)

species(
    label = '[CH2]C(=C)[O](1688)',
    structure = SMILES('[CH2]C(=C)[O]'),
    E0 = (110.41,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,350,440,435,1725,3000,3100,440,815,1455,1000,1477.82],'cm^-1')),
        HinderedRotor(inertia=(0.530916,'amu*angstrom^2'), symmetry=1, barrier=(12.2068,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.69662,0.0242907,-7.63673e-06,-9.31846e-09,6.21034e-12,13330.3,14.3522], Tmin=(100,'K'), Tmax=(924.135,'K')), NASAPolynomial(coeffs=[8.66414,0.00984176,-2.65664e-06,4.14902e-10,-2.77496e-14,11741.3,-16.5962], Tmin=(924.135,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(110.41,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=C(C)OJ) + radical(C=C(O)CJ)"""),
)

species(
    label = 'O(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,29226.7,5.11107], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,29226.7,5.11085], Tmin=(4383.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C=[C]C[CH]CCC(2700)',
    structure = SMILES('C=[C]C[CH]CCC'),
    E0 = (344.438,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.2852,0.0652964,-4.29937e-05,1.82358e-08,-4.00431e-12,41519.3,29.6137], Tmin=(100,'K'), Tmax=(927.49,'K')), NASAPolynomial(coeffs=[4.01154,0.0535386,-2.39785e-05,4.56809e-09,-3.20282e-13,41013.5,16.6659], Tmin=(927.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(344.438,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJCC) + radical(Cds_S)"""),
)

species(
    label = 'CCC[CH][CH]C(C)=O(2701)',
    structure = SMILES('CCC[CH]C=C(C)[O]'),
    E0 = (-35.749,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.229721,0.0805708,-5.67084e-05,2.06605e-08,-3.05453e-12,-4136.95,32.0298], Tmin=(100,'K'), Tmax=(1584.98,'K')), NASAPolynomial(coeffs=[18.1316,0.0342325,-1.28545e-05,2.21486e-09,-1.45086e-13,-9957.41,-65.0097], Tmin=(1584.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-35.749,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_S) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CC[CH][CH]CC(C)=O(2702)',
    structure = SMILES('CC[CH][CH]CC(C)=O'),
    E0 = (64.8257,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,375,552.5,462.5,1710,227.588,417.247,1251.79,3335.07],'cm^-1')),
        HinderedRotor(inertia=(0.032806,'amu*angstrom^2'), symmetry=1, barrier=(3.38237,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.032806,'amu*angstrom^2'), symmetry=1, barrier=(3.38237,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.032806,'amu*angstrom^2'), symmetry=1, barrier=(3.38237,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.032806,'amu*angstrom^2'), symmetry=1, barrier=(3.38237,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.032806,'amu*angstrom^2'), symmetry=1, barrier=(3.38237,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.032806,'amu*angstrom^2'), symmetry=1, barrier=(3.38237,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.717978,0.0781409,-7.65159e-05,5.89713e-08,-2.16689e-11,7909.31,34.5646], Tmin=(100,'K'), Tmax=(730.481,'K')), NASAPolynomial(coeffs=[3.51165,0.0583604,-2.66927e-05,5.0996e-09,-3.56637e-13,7620.77,22.7827], Tmin=(730.481,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(64.8257,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(RCCJCC) + radical(CCJCC=O)"""),
)

species(
    label = 'C[CH]C[CH]CC(C)=O(2703)',
    structure = SMILES('C[CH]C[CH]CC(C)=O'),
    E0 = (64.8136,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3000,3050,390,425,1340,1360,335,370,180,400,1131.48,3200],'cm^-1')),
        HinderedRotor(inertia=(0.0380736,'amu*angstrom^2'), symmetry=1, barrier=(3.50154,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0380736,'amu*angstrom^2'), symmetry=1, barrier=(3.50154,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0380736,'amu*angstrom^2'), symmetry=1, barrier=(3.50154,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0380736,'amu*angstrom^2'), symmetry=1, barrier=(3.50154,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0380736,'amu*angstrom^2'), symmetry=1, barrier=(3.50154,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0380736,'amu*angstrom^2'), symmetry=1, barrier=(3.50154,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.3574,0.0672261,-1.88375e-05,-5.37114e-08,5.34336e-11,7881.47,32.575], Tmin=(100,'K'), Tmax=(501.235,'K')), NASAPolynomial(coeffs=[4.14934,0.0572887,-2.60375e-05,4.99504e-09,-3.51837e-13,7446.53,19.4871], Tmin=(501.235,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(64.8136,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(CCJCC=O) + radical(RCCJC)"""),
)

species(
    label = '[CH2]CC[CH]CC(C)=O(2704)',
    structure = SMILES('[CH2]CC[CH]CC(C)=O'),
    E0 = (75.6137,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,375,552.5,462.5,1710,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.794864,0.0750718,-5.15534e-05,1.93948e-08,-3.23201e-12,9205.36,33.4986], Tmin=(100,'K'), Tmax=(1296.24,'K')), NASAPolynomial(coeffs=[9.11138,0.049408,-2.1855e-05,4.1204e-09,-2.86061e-13,7049.36,-8.78154], Tmin=(1296.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(75.6137,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(RCCJ) + radical(CCJCC=O)"""),
)

species(
    label = '[CH2][C]1CC(CCC)O1(2705)',
    structure = SMILES('[CH2][C]1CC(CCC)O1'),
    E0 = (174.488,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0917189,0.0834684,-6.43354e-05,2.28403e-08,-6.02134e-13,21129.2,29.4937], Tmin=(100,'K'), Tmax=(846.352,'K')), NASAPolynomial(coeffs=[11.835,0.0415682,-1.41793e-05,2.31937e-09,-1.48928e-13,18654.3,-28.0794], Tmin=(846.352,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(174.488,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CJC(C)OC) + radical(C2CsJOCs)"""),
)

species(
    label = 'CCCC=CC(C)=O(2706)',
    structure = SMILES('CCCC=CC(C)=O'),
    E0 = (-208.945,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.739033,0.0696864,-3.84186e-05,9.66635e-09,-9.51617e-13,-25011.8,30.1001], Tmin=(100,'K'), Tmax=(2297.19,'K')), NASAPolynomial(coeffs=[23.2761,0.0304433,-1.27938e-05,2.2297e-09,-1.42289e-13,-35366,-97.3715], Tmin=(2297.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-208.945,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H)"""),
)

species(
    label = 'CCC=CCC(C)=O(2707)',
    structure = SMILES('CCC=CCC(C)=O'),
    E0 = (-206.681,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.463686,0.0654768,-1.7622e-05,-1.38973e-08,6.86996e-12,-24720.6,30.691], Tmin=(100,'K'), Tmax=(1204.82,'K')), NASAPolynomial(coeffs=[14.8244,0.0421847,-1.89831e-05,3.65474e-09,-2.57848e-13,-29950.9,-48.6119], Tmin=(1204.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-206.681,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH)"""),
)

species(
    label = 'CCC[CH]CC[C]=O(684)',
    structure = SMILES('CCC[CH]CC[C]=O'),
    E0 = (55.9747,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3714.44,'J/mol'), sigma=(6.61211,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=580.19 K, Pc=29.16 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.375427,0.0868959,-0.000101677,8.52398e-08,-3.10056e-11,6855.82,34.7638], Tmin=(100,'K'), Tmax=(787.729,'K')), NASAPolynomial(coeffs=[4.21366,0.0572892,-2.60355e-05,4.9194e-09,-3.40216e-13,6565,19.1547], Tmin=(787.729,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(55.9747,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(RCCJCC) + radical(CCCJ=O)"""),
)

species(
    label = 'CCCC1CC(=O)C1(687)',
    structure = SMILES('CCCC1CC(=O)C1'),
    E0 = (-196.312,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.897007,0.0534587,1.698e-05,-5.00106e-08,2.00109e-11,-23486.4,28.3599], Tmin=(100,'K'), Tmax=(1043.49,'K')), NASAPolynomial(coeffs=[12.3123,0.0436436,-1.7704e-05,3.32154e-09,-2.34961e-13,-27716.8,-36.0531], Tmin=(1043.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-196.312,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Cyclobutanone)"""),
)

species(
    label = 'CH2(T)(17)',
    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 = 'CCC[CH]C[C]=O(2250)',
    structure = SMILES('CCC[CH]C[C]=O'),
    E0 = (85.1987,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.17229,0.0639582,-4.63155e-05,1.86787e-08,-3.2836e-12,10347.1,29.5875], Tmin=(100,'K'), Tmax=(1268.57,'K')), NASAPolynomial(coeffs=[9.12124,0.0388937,-1.66783e-05,3.10349e-09,-2.14137e-13,8330.38,-10.6526], Tmin=(1268.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(85.1987,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(386.623,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(CCJCC=O)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43375e-09,2.58635e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.97591,0.0016414,-7.19719e-07,1.25377e-10,-7.91522e-15,-1025.85,5.53754], 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 = (29.842,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (188.533,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (170.849,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (168.331,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (139.744,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (134.518,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (214.129,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (188.834,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (154.944,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (182.14,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (186.952,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (331.262,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (127.239,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (126.788,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (113.378,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (147.277,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (178.267,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (391.793,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (261.058,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (168.009,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (93.2422,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (54.8153,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (472.543,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (194.707,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (192.429,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (38.1263,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (414.601,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (587.442,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (146.901,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (91.7079,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (125.607,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (138.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (175.204,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (93.2422,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (54.8153,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (301.576,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (38.1263,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (466.278,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C([O])C[CH]CCC(680)'],
    products = ['CH2CO(27)', 'C=CCCC(91)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C=C([O])C[CH]CCC(680)'],
    products = ['[CH2]C1([O])CC1CCC(2659)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.73316e+11,'s^-1'), n=0.231216, Ea=(158.691,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra_2H;radadd_intra_csHNd]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C=C([O])CC=CCC(2684)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(5.73208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2555 used for Cds-CsH_Cds-CsH;HJ
Exact match found for rate rule [Cds-CsH_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C=C([O])C=CCCC(2685)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(0.0272924,'m^3/(mol*s)'), n=2.81111, Ea=(21.1569,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 26 used for Cds-CdH_Cds-CsH;HJ
Exact match found for rate rule [Cds-CdH_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H5(32)', 'C=CCC(=C)[O](2079)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C=CCCC(91)', '[CH2][C]=O(266)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.0172287,'m^3/(mol*s)'), n=2.32603, Ea=(14.6351,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-CsH;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CH2CO(27)', '[CH2][CH]CCC(94)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(3525.68,'m^3/(mol*s)'), n=1.07323, Ea=(43.3386,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cdd_Od;CJ] + [Ck_O;YJ] for rate rule [Ck_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C=C([O])CC[CH]CC(2686)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(6.76e+09,'s^-1'), n=0.88, Ea=(158.992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 357 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC
Exact match found for rate rule [R2H_S;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 = 'reaction9',
    reactants = ['C=C([O])C[CH]CCC(680)'],
    products = ['C=C([O])[CH]CCCC(2674)'],
    transitionState = 'TS9',
    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 = 'reaction10',
    reactants = ['C=C([O])C[CH]CCC(680)'],
    products = ['C=C([O])CCC[CH]C(2687)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.1e+09,'s^-1'), n=1.01, Ea=(152.298,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 369 used for R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC
Exact match found for rate rule [R3H_SS_Cs;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 = 'reaction11',
    reactants = ['C=C([O])C[CH]CCC(680)'],
    products = ['C=C(O)[CH][CH]CCC(2688)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(2.39846e+08,'s^-1'), n=1.46351, Ea=(157.11,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;XH_out] + [R3H_SS_2Cd;Y_rad_out;XH_out] for rate rule [R3H_SS_2Cd;O_rad_out;XH_out]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]=C(O)C[CH]CCC(2689)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]CCCCC(=C)[O](2690)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(6.44e+09,'s^-1'), n=0.13, Ea=(86.6088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 131 used for R4H_SSS;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R4H_SSS;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 = 'reaction14',
    reactants = ['[CH]=C([O])CCCCC(2691)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C=C(O)C[CH][CH]CC(2692)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(0.0378492,'s^-1'), n=3.26, Ea=(26.8822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_H/NonDeC;XH_out] for rate rule [R5HJ_1;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C=C(O)C[CH]C[CH]C(2693)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(46.1,'s^-1'), n=3.21, Ea=(60.7935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;C_rad_out_H/NonDeC;XH_out] for rate rule [R6HJ_2;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]CC[CH]CC(=C)O(2694)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(60975.7,'s^-1'), n=1.58648, Ea=(80.9836,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7Hall;C_rad_out_2H;XH_out] for rate rule [R7HJ_3;C_rad_out_2H;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2][CH]CCC(94)', '[CH2][C]=O(266)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(7.35017e+06,'m^3/(mol*s)'), n=0.0284742, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction19',
    reactants = ['C=C([O])C[CH]CCC(680)'],
    products = ['CCC[CH]C[C]1CO1(2695)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(3.473e+12,'s^-1'), n=0.247, Ea=(231.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_secNd_2H;radadd_intra] for rate rule [R3_D;doublebond_intra_secNd_2H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C=C([O])C[CH]CCC(680)'],
    products = ['CCCC1C[C]([O])C1(2696)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(5.25757e+07,'s^-1'), n=1.165, Ea=(138.167,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_Cs_HH_D;doublebond_intra;radadd_intra_csHCs]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic
Ea raised from 136.2 to 138.2 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction21',
    reactants = ['C=C([O])C[CH]CCC(680)'],
    products = ['C=C(O)C=CCCC(2697)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C=C([O])C[CH]CCC(680)'],
    products = ['C=C(O)CC=CCC(2698)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction23',
    reactants = ['CH2(S)(24)', 'C=C([O])C[CH]CC(672)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.31021e+06,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;C_pri] for rate rule [carbene;C_pri/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]C(CC)CC(=C)[O](2699)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS24',
    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 = 'reaction23',
    reactants = ['[CH2]C(CCC)C(=C)[O](681)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS25',
    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 = 'reaction26',
    reactants = ['C=C([O])C[CH]CCC(680)'],
    products = ['C=C1CC(CCC)O1(2641)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Opri_rad]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH]CCC(90)', '[CH2]C(=C)[O](1688)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(4.4725e+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/Cd;Birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction28',
    reactants = ['O(4)', 'C=[C]C[CH]CCC(2700)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction29',
    reactants = ['C=C([O])C[CH]CCC(680)'],
    products = ['CCC[CH][CH]C(C)=O(2701)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(4.61991,'s^-1'), n=3.5644, Ea=(117.059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction30',
    reactants = ['CC[CH][CH]CC(C)=O(2702)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(0.113548,'s^-1'), n=3.26, Ea=(26.8822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R5HJ_1;C_rad_out_H/NonDeC;Cs_H_out_2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['C[CH]C[CH]CC(C)=O(2703)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(138.3,'s^-1'), n=3.21, Ea=(60.7935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R6HJ_2;C_rad_out_H/NonDeC;Cs_H_out_2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[CH2]CC[CH]CC(C)=O(2704)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(64.2,'s^-1'), n=2.1, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7Hall;C_rad_out_2H;Cs_H_out_2H] for rate rule [R7HJ_3;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['C=C([O])C[CH]CCC(680)'],
    products = ['[CH2][C]1CC(CCC)O1(2705)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(4.7342e+08,'s^-1'), n=0.920995, Ea=(145.362,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_csHCs] for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_csHCs]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction34',
    reactants = ['C=C([O])C[CH]CCC(680)'],
    products = ['CCCC=CC(C)=O(2706)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction35',
    reactants = ['C=C([O])C[CH]CCC(680)'],
    products = ['CCC=CCC(C)=O(2707)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction25',
    reactants = ['CCC[CH]CC[C]=O(684)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HH)CJ;CJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction37',
    reactants = ['C=C([O])C[CH]CCC(680)'],
    products = ['CCCC1CC(=O)C1(687)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction38',
    reactants = ['CH2(T)(17)', 'CCC[CH]C[C]=O(2250)'],
    products = ['C=C([O])C[CH]CCC(680)'],
    transitionState = 'TS38',
    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 [CO_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

network(
    label = '469',
    isomers = [
        'C=C([O])C[CH]CCC(680)',
    ],
    reactants = [
        ('CH2CO(27)', 'C=CCCC(91)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '469',
    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,
)

