species(
    label = 'CCCC[CH]CC[C]=O(692)',
    structure = SMILES('CCCC[CH]CC[C]=O'),
    E0 = (32.1945,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,180,583.38,649.671,1600,3200],'cm^-1')),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.27,0.10165,-0.000115403,9.3262e-08,-3.32527e-11,4018.49,39.3276], Tmin=(100,'K'), Tmax=(768.837,'K')), NASAPolynomial(coeffs=[5.09552,0.0657802,-2.99005e-05,5.66462e-09,-3.92981e-13,3428.55,16.3815], Tmin=(768.837,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(32.1945,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + 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 = '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=CCCCC(123)',
    structure = SMILES('C=CCCCC'),
    E0 = (-64.0823,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,180,593.073,4000],'cm^-1')),
        HinderedRotor(inertia=(0.154689,'amu*angstrom^2'), symmetry=1, barrier=(3.5566,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.797181,'amu*angstrom^2'), symmetry=1, barrier=(18.3288,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.797192,'amu*angstrom^2'), symmetry=1, barrier=(18.329,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.797214,'amu*angstrom^2'), symmetry=1, barrier=(18.3295,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1595,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3203.14,'J/mol'), sigma=(5.85075,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=500.32 K, Pc=36.29 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.14824,0.0522686,-5.10148e-06,-2.2328e-08,1.00605e-11,-7595.8,24.807], Tmin=(100,'K'), Tmax=(1073.47,'K')), NASAPolynomial(coeffs=[10.9452,0.0375731,-1.50431e-05,2.77295e-09,-1.93021e-13,-10955.8,-29.0055], Tmin=(1073.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-64.0823,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH)"""),
)

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 = 'CCCC=CCC[C]=O(2766)',
    structure = SMILES('CCCC=CCC[C]=O'),
    E0 = (-45.5921,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1200,1600],'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 = (125.188,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.105466,0.0874962,-6.3702e-05,2.53225e-08,-4.33657e-12,-5345.2,36.1104], Tmin=(100,'K'), Tmax=(1307.78,'K')), NASAPolynomial(coeffs=[11.9561,0.0512498,-2.21279e-05,4.1293e-09,-2.85214e-13,-8444.81,-24.2419], Tmin=(1307.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-45.5921,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(CCCJ=O)"""),
)

species(
    label = 'CCCCC=CC[C]=O(2767)',
    structure = SMILES('CCCCC=CC[C]=O'),
    E0 = (-39.4097,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1200,1600],'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 = (125.188,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.414662,0.0844996,-4.92056e-05,1.10204e-08,-3.14545e-13,-4570.65,37.5759], Tmin=(100,'K'), Tmax=(1401.88,'K')), NASAPolynomial(coeffs=[19.7529,0.0411059,-1.79157e-05,3.3408e-09,-2.29084e-13,-11615.6,-71.493], Tmin=(1401.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-39.4097,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(CCCJ=O)"""),
)

species(
    label = 'CCCC[CH]CC=C=O(2768)',
    structure = SMILES('CCCC[CH]CC=C=O'),
    E0 = (-2.34608,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2120,512.5,787.5,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,1066.67,1333.33,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.188,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.304993,0.0881618,-7.47099e-05,4.24975e-08,-1.15137e-11,-155.124,35.6459], Tmin=(100,'K'), Tmax=(831.795,'K')), NASAPolynomial(coeffs=[5.63317,0.06254,-2.8507e-05,5.46799e-09,-3.84657e-13,-1041.54,10.9216], Tmin=(831.795,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-2.34608,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cdd-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)CsH) + radical(RCCJCC)"""),
)

species(
    label = 'npropyl(70)',
    structure = SMILES('[CH2]CC'),
    E0 = (87.0621,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.0928812,'amu*angstrom^2'), symmetry=1, barrier=(2.13552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.092914,'amu*angstrom^2'), symmetry=1, barrier=(2.13628,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (43.0877,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2218.31,'J/mol'), sigma=(4.982,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.02816,0.0147023,2.40511e-05,-3.6674e-08,1.38612e-11,10512.1,12.4699], Tmin=(100,'K'), Tmax=(984.463,'K')), NASAPolynomial(coeffs=[6.16542,0.0184495,-6.7903e-06,1.23049e-09,-8.63868e-14,9095.06,-6.676], Tmin=(984.463,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(87.0621,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), label="""npropyl""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C=CCC[C]=O(1876)',
    structure = SMILES('C=CCC[C]=O'),
    E0 = (36.8592,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,302.224,302.794],'cm^-1')),
        HinderedRotor(inertia=(0.110194,'amu*angstrom^2'), symmetry=1, barrier=(7.15677,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.110433,'amu*angstrom^2'), symmetry=1, barrier=(7.16247,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.110207,'amu*angstrom^2'), symmetry=1, barrier=(7.15714,'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=[1.88307,0.0471705,-3.34342e-05,1.2911e-08,-2.14669e-12,4508.58,22.7686], Tmin=(100,'K'), Tmax=(1342.12,'K')), NASAPolynomial(coeffs=[8.35826,0.027872,-1.18654e-05,2.19719e-09,-1.50994e-13,2770.49,-10.3758], Tmin=(1342.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(36.8592,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=O)"""),
)

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]CCCC(127)',
    structure = SMILES('[CH2][CH]CCCC'),
    E0 = (207.828,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,196.011,408.562,2850.35],'cm^-1')),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79833,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79833,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79833,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79833,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79833,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1595,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.49208,0.0562119,-2.80689e-05,6.53704e-09,-6.02899e-13,25084.2,27.6084], Tmin=(100,'K'), Tmax=(2373.14,'K')), NASAPolynomial(coeffs=[16.6369,0.0306847,-1.19339e-05,2.00433e-09,-1.25398e-13,17896,-58.5452], Tmin=(2373.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(207.828,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + radical(RCCJ)"""),
)

species(
    label = 'CCC[CH]CCC[C]=O(2769)',
    structure = SMILES('CCC[CH]CCC[C]=O'),
    E0 = (32.1945,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,180,583.38,649.671,1600,3200],'cm^-1')),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.27,0.10165,-0.000115403,9.3262e-08,-3.32527e-11,4018.49,39.3276], Tmin=(100,'K'), Tmax=(768.837,'K')), NASAPolynomial(coeffs=[5.09552,0.0657802,-2.99005e-05,5.66462e-09,-3.92981e-13,3428.55,16.3815], Tmin=(768.837,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(32.1945,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + 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 = 'CCCCC[CH]C[C]=O(2658)',
    structure = SMILES('CCCCC[CH]C[C]=O'),
    E0 = (37.6382,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0439083,0.0925964,-7.07078e-05,3.05315e-08,-5.76637e-12,4669.19,38.4461], Tmin=(100,'K'), Tmax=(1191.12,'K')), NASAPolynomial(coeffs=[10.924,0.0557642,-2.43242e-05,4.5706e-09,-3.1751e-13,2056.39,-16.3857], Tmin=(1191.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(37.6382,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + 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 = 'CCCC[CH]C[CH]C=O(2770)',
    structure = SMILES('CCCC[CH]CC=C[O]'),
    E0 = (15.4855,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.740508,0.0935828,-6.5713e-05,2.39864e-08,-3.58618e-12,2041.77,39.9197], Tmin=(100,'K'), Tmax=(1550.74,'K')), NASAPolynomial(coeffs=[18.8601,0.0430252,-1.68102e-05,2.96315e-09,-1.96991e-13,-4037.4,-63.2418], Tmin=(1550.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(15.4855,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(RCCJCC) + radical(C=COJ)"""),
)

species(
    label = 'CC[CH]CCCC[C]=O(2771)',
    structure = SMILES('CC[CH]CCCC[C]=O'),
    E0 = (32.1945,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,180,583.38,649.671,1600,3200],'cm^-1')),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151163,'amu*angstrom^2'), symmetry=1, barrier=(3.47553,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.27,0.10165,-0.000115403,9.3262e-08,-3.32527e-11,4018.49,39.3276], Tmin=(100,'K'), Tmax=(768.837,'K')), NASAPolynomial(coeffs=[5.09552,0.0657802,-2.99005e-05,5.66462e-09,-3.92981e-13,3428.55,16.3815], Tmin=(768.837,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(32.1945,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(RCCJCC)"""),
)

species(
    label = 'CCCCCC[CH][C]=O(2772)',
    structure = SMILES('CCCCCC[CH][C]=O'),
    E0 = (5.26559,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.280786,0.0939489,-7.08941e-05,2.96056e-08,-5.28105e-12,787.302,36.5557], Tmin=(100,'K'), Tmax=(1277.95,'K')), NASAPolynomial(coeffs=[13.0703,0.0521601,-2.18447e-05,4.0183e-09,-2.75556e-13,-2625.13,-31.1302], Tmin=(1277.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.26559,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(CCJCHO)"""),
)

species(
    label = 'CCCC[CH][CH]CC=O(2773)',
    structure = SMILES('CCCC[CH][CH]CC=O'),
    E0 = (72.1359,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2782.5,750,1395,475,1775,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3050,390,425,1340,1360,335,370,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.10941,0.0759067,-1.57933e-07,-1.21869e-07,1.14011e-10,8767.39,36.2922], Tmin=(100,'K'), Tmax=(460.726,'K')), NASAPolynomial(coeffs=[4.0733,0.0677989,-3.11413e-05,5.99261e-09,-4.22338e-13,8307.23,22.2601], Tmin=(460.726,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(72.1359,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + 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(CCJCC=O)"""),
)

species(
    label = 'C[CH]CCCCC[C]=O(2774)',
    structure = SMILES('C[CH]CCCCC[C]=O'),
    E0 = (32.1825,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.662686,0.0859934,-3.22568e-05,-7.43171e-08,8.27355e-11,3978.16,36.3531], Tmin=(100,'K'), Tmax=(493.009,'K')), NASAPolynomial(coeffs=[5.82591,0.0645351,-2.91383e-05,5.53352e-09,-3.85898e-13,3220.74,12.5767], Tmin=(493.009,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(32.1825,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(RCCJC) + radical(CCCJ=O)"""),
)

species(
    label = '[CH2]CCCCCC[C]=O(2775)',
    structure = SMILES('[CH2]CCCCCC[C]=O'),
    E0 = (42.9825,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2759.09,2768.18,2777.27,2786.36,2795.45,2804.55,2813.64,2822.73,2831.82,2840.91,2850,1425,1430,1435,1440,1445,1450,1225,1235,1245,1255,1265,1275,1270,1284,1298,1312,1326,1340,700,720,740,760,780,800,300,320,340,360,380,400,3000,3100,440,815,1455,1000,1855,455,950,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.155424,0.0977416,-8.59131e-05,4.60591e-08,-1.10042e-11,5313.89,38.1558], Tmin=(100,'K'), Tmax=(961.414,'K')), NASAPolynomial(coeffs=[8.94014,0.0598998,-2.68732e-05,5.12013e-09,-3.58915e-13,3564.94,-5.36729], Tmin=(961.414,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(42.9825,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(RCCJ)"""),
)

species(
    label = 'CCC[CH][CH]CCC=O(2776)',
    structure = SMILES('CCC[CH][CH]CCC=O'),
    E0 = (66.6922,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2782.5,750,1395,475,1775,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3050,390,425,1340,1360,335,370,180,180,400,1958.31,3200],'cm^-1')),
        HinderedRotor(inertia=(0.0336941,'amu*angstrom^2'), symmetry=1, barrier=(3.09877,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0336941,'amu*angstrom^2'), symmetry=1, barrier=(3.09877,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0336941,'amu*angstrom^2'), symmetry=1, barrier=(3.09877,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0336941,'amu*angstrom^2'), symmetry=1, barrier=(3.09877,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0336941,'amu*angstrom^2'), symmetry=1, barrier=(3.09877,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0336941,'amu*angstrom^2'), symmetry=1, barrier=(3.09877,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0336941,'amu*angstrom^2'), symmetry=1, barrier=(3.09877,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.95594,0.0687174,-3.07148e-05,5.41564e-09,-3.27386e-13,8009.11,29.1802], Tmin=(100,'K'), Tmax=(2999.88,'K')), NASAPolynomial(coeffs=[72.8004,-0.0109145,2.35354e-06,-4.33276e-10,3.50479e-14,-39969.5,-394.631], Tmin=(2999.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(66.6922,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + 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(RCCJCC)"""),
)

species(
    label = 'CC[CH]C[CH]CCC=O(2777)',
    structure = SMILES('CC[CH]C[CH]CCC=O'),
    E0 = (66.6922,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2782.5,750,1395,475,1775,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3050,390,425,1340,1360,335,370,180,180,400,1958.31,3200],'cm^-1')),
        HinderedRotor(inertia=(0.0336941,'amu*angstrom^2'), symmetry=1, barrier=(3.09877,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0336941,'amu*angstrom^2'), symmetry=1, barrier=(3.09877,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0336941,'amu*angstrom^2'), symmetry=1, barrier=(3.09877,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0336941,'amu*angstrom^2'), symmetry=1, barrier=(3.09877,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0336941,'amu*angstrom^2'), symmetry=1, barrier=(3.09877,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0336941,'amu*angstrom^2'), symmetry=1, barrier=(3.09877,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0336941,'amu*angstrom^2'), symmetry=1, barrier=(3.09877,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.95594,0.0687174,-3.07148e-05,5.41564e-09,-3.27386e-13,8009.11,29.1802], Tmin=(100,'K'), Tmax=(2999.88,'K')), NASAPolynomial(coeffs=[72.8004,-0.0109145,2.35354e-06,-4.33276e-10,3.50479e-14,-39969.5,-394.631], Tmin=(2999.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(66.6922,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + 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(RCCJCC)"""),
)

species(
    label = 'C[CH]CC[CH]CCC=O(2778)',
    structure = SMILES('C[CH]CC[CH]CCC=O'),
    E0 = (66.6802,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2782.5,750,1395,475,1775,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3050,390,425,1340,1360,335,370,180,180,829.474,1503.35,3200],'cm^-1')),
        HinderedRotor(inertia=(0.11058,'amu*angstrom^2'), symmetry=1, barrier=(2.54245,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.11058,'amu*angstrom^2'), symmetry=1, barrier=(2.54245,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.11058,'amu*angstrom^2'), symmetry=1, barrier=(2.54245,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.11058,'amu*angstrom^2'), symmetry=1, barrier=(2.54245,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.11058,'amu*angstrom^2'), symmetry=1, barrier=(2.54245,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.11058,'amu*angstrom^2'), symmetry=1, barrier=(2.54245,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.11058,'amu*angstrom^2'), symmetry=1, barrier=(2.54245,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0416184,0.0994978,-0.000122425,1.11783e-07,-4.29803e-11,8155,40.4187], Tmin=(100,'K'), Tmax=(807.774,'K')), NASAPolynomial(coeffs=[1.19762,0.0724724,-3.34503e-05,6.33794e-09,-4.37829e-13,8636.3,38.923], Tmin=(807.774,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(66.6802,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(RCCJC) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]CCC[CH]CCC=O(2779)',
    structure = SMILES('[CH2]CCC[CH]CCC=O'),
    E0 = (77.4803,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,2782.5,750,1395,475,1775,1000,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,200,800,1066.67,1333.33,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.147184,0.0992916,-0.000110544,9.13342e-08,-3.379e-11,9460.34,39.8536], Tmin=(100,'K'), Tmax=(758.811,'K')), NASAPolynomial(coeffs=[3.92599,0.068609,-3.16827e-05,6.05165e-09,-4.2201e-13,9107.38,23.0746], Tmin=(758.811,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(77.4803,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(RCCJ) + radical(RCCJCC)"""),
)

species(
    label = 'CCCCC=CCC=O(2780)',
    structure = SMILES('CCCCC=CCC=O'),
    E0 = (-199.37,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.292778,0.0810591,-3.2913e-05,-4.39921e-09,4.2614e-12,-23813.4,36.3121], Tmin=(100,'K'), Tmax=(1265.01,'K')), NASAPolynomial(coeffs=[17.4711,0.0481344,-2.14354e-05,4.07802e-09,-2.8466e-13,-30167.5,-60.9155], Tmin=(1265.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-199.37,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH)"""),
)

species(
    label = 'CCCCCCC=C=O(2781)',
    structure = SMILES('CCCCCCC=C=O'),
    E0 = (-196.804,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.127988,0.0902595,-6.14987e-05,2.19561e-08,-3.31446e-12,-23521.8,34.6001], Tmin=(100,'K'), Tmax=(1474.74,'K')), NASAPolynomial(coeffs=[14.2475,0.0512684,-2.18398e-05,4.02808e-09,-2.75274e-13,-27761.9,-40.3379], Tmin=(1474.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-196.804,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cdd-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)CsH)"""),
)

species(
    label = 'CCCC=CCCC=O(2782)',
    structure = SMILES('CCCC=CCCC=O'),
    E0 = (-205.553,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0586058,0.0859661,-5.35127e-05,1.67517e-08,-2.18518e-12,-24581,35.454], Tmin=(100,'K'), Tmax=(1676.39,'K')), NASAPolynomial(coeffs=[15.2759,0.0496565,-2.10235e-05,3.83142e-09,-2.58373e-13,-29683,-45.8223], Tmin=(1676.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-205.553,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH)"""),
)

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 = '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 = '[CH2]C(CCC)CC[C]=O(2783)',
    structure = SMILES('[CH2]C(CCC)CC[C]=O'),
    E0 = (40.4714,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,1380,1390,370,380,2900,435,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.316859,0.0981349,-8.53264e-05,4.42576e-08,-9.95793e-12,5020.36,38.4399], Tmin=(100,'K'), Tmax=(1033.23,'K')), NASAPolynomial(coeffs=[10.6912,0.0555186,-2.34575e-05,4.33794e-09,-2.98945e-13,2745.59,-15.0275], Tmin=(1033.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(40.4714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C(C[C]=O)CCCC(693)',
    structure = SMILES('[CH2]C(C[C]=O)CCCC'),
    E0 = (37.1242,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,1380,1390,370,380,2900,435,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3876.35,'J/mol'), sigma=(6.95561,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=605.48 K, Pc=26.14 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.316859,0.0981349,-8.53264e-05,4.42576e-08,-9.95793e-12,4617.78,38.4399], Tmin=(100,'K'), Tmax=(1033.23,'K')), NASAPolynomial(coeffs=[10.6912,0.0555186,-2.34575e-05,4.33794e-09,-2.98945e-13,2343.02,-15.0275], Tmin=(1033.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(37.1242,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(Isobutyl)"""),
)

species(
    label = 'C=C([O])C[CH]CCCC(688)',
    structure = SMILES('C=C([O])C[CH]CCCC'),
    E0 = (6.06176,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0870157,0.0919828,-6.94426e-05,2.97998e-08,-5.57042e-12,874.264,37.8484], Tmin=(100,'K'), Tmax=(1208.73,'K')), NASAPolynomial(coeffs=[11.1706,0.0547281,-2.32101e-05,4.30032e-09,-2.96326e-13,-1847.19,-18.597], Tmin=(1208.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(6.06176,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + 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 = 'CCCCC1CCC1=O(694)',
    structure = SMILES('CCCCC1CCC1=O'),
    E0 = (-216.811,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0980751,0.0704513,-2.87906e-06,-3.58473e-08,1.57201e-11,-25922.8,33.616], Tmin=(100,'K'), Tmax=(1069.3,'K')), NASAPolynomial(coeffs=[14.3209,0.0500945,-2.0401e-05,3.80495e-09,-2.67036e-13,-30842.4,-44.7351], Tmin=(1069.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-216.811,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(540.441,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Cyclobutanone)"""),
)

species(
    label = '[CH2]C[CH]CCCC(129)',
    structure = SMILES('[CH2]C[CH]CCCC'),
    E0 = (184.06,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,219.648,813.992,1222.33,1671.65],'cm^-1')),
        HinderedRotor(inertia=(0.140821,'amu*angstrom^2'), symmetry=1, barrier=(3.48552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.140821,'amu*angstrom^2'), symmetry=1, barrier=(3.48552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.140821,'amu*angstrom^2'), symmetry=1, barrier=(3.48552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.140821,'amu*angstrom^2'), symmetry=1, barrier=(3.48552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.140821,'amu*angstrom^2'), symmetry=1, barrier=(3.48552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.140821,'amu*angstrom^2'), symmetry=1, barrier=(3.48552,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.1861,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.297,0.0671552,-3.4033e-05,7.9992e-09,-7.51392e-13,22225.4,30.3355], Tmin=(100,'K'), Tmax=(2227.04,'K')), NASAPolynomial(coeffs=[14.8713,0.0427743,-1.76116e-05,3.08342e-09,-1.99564e-13,16179.2,-46.0214], Tmin=(2227.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(184.06,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJCC) + radical(RCCJ)"""),
)

species(
    label = 'CO(12)',
    structure = SMILES('[C-]#[O+]'),
    E0 = (-119.219,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2084.51],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(762.44,'J/mol'), sigma=(3.69,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.5971,-0.00102425,2.83339e-06,-1.75827e-09,3.42593e-13,-14343.2,3.45822], Tmin=(100,'K'), Tmax=(1669.91,'K')), NASAPolynomial(coeffs=[2.92791,0.00181937,-8.35341e-07,1.51276e-10,-9.88924e-15,-14292.7,6.51185], Tmin=(1669.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.219,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""CO""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH]CCCC(98)',
    structure = SMILES('[CH]CCCC'),
    E0 = (280.131,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    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=[1.49126,0.0476291,-1.77616e-05,-4.75466e-09,3.6807e-12,33788.6,21.8621], Tmin=(100,'K'), Tmax=(1127.23,'K')), NASAPolynomial(coeffs=[10.1002,0.0302049,-1.20403e-05,2.19072e-09,-1.50455e-13,31013.9,-24.4007], Tmin=(1127.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(280.131,'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(CCJ2_triplet)"""),
)

species(
    label = '[CH2]C[C]=O(1724)',
    structure = SMILES('[CH2]C[C]=O'),
    E0 = (167.212,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,1855,455,950],'cm^-1')),
        HinderedRotor(inertia=(0.182442,'amu*angstrom^2'), symmetry=1, barrier=(4.19471,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.180479,'amu*angstrom^2'), symmetry=1, barrier=(4.14956,'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=[2.63263,0.0331122,-4.6344e-05,4.02617e-08,-1.40732e-11,20157.3,15.987], Tmin=(100,'K'), Tmax=(833.284,'K')), NASAPolynomial(coeffs=[4.9125,0.0168158,-7.37388e-06,1.37542e-09,-9.40237e-14,19963.2,6.51879], Tmin=(833.284,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(167.212,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCCJ=O) + radical(CJCC=O)"""),
)

species(
    label = '[C]=O(261)',
    structure = SMILES('[C]=O'),
    E0 = (439.086,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3054.49],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.08921,0.0020036,-1.61639e-05,2.55025e-08,-1.16408e-11,52802.7,4.5249], Tmin=(100,'K'), Tmax=(856.13,'K')), NASAPolynomial(coeffs=[0.961532,0.00569062,-3.48054e-06,7.19226e-10,-5.08062e-14,53738.7,21.4668], Tmin=(856.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(439.086,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CdCdJ2_triplet)"""),
)

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 = (32.1945,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (171.932,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (178.114,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (220.438,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (143.795,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (110.738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (192.644,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (191.186,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (191.186,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (189.068,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (180.517,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (176.235,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (188.272,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (78.9298,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (89.4249,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (93.5744,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (127.486,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (194.848,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (218.481,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (368.013,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (95.5946,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (95.5946,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (57.1677,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (474.896,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (200.407,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (197.059,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (277.795,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (40.4788,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (90.4592,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (447.343,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (623.145,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CCCC[CH]CC[C]=O(692)'],
    products = ['CH2CO(27)', 'C=CCCCC(123)'],
    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 = ['H(3)', 'CCCC=CCC[C]=O(2766)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    transitionState = 'TS2',
    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 = 'reaction3',
    reactants = ['H(3)', 'CCCCC=CC[C]=O(2767)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    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)', 'CCCC[CH]CC=C=O(2768)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3.82e-16,'cm^3/(molecule*s)'), n=1.61, Ea=(10.992,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Ck;HJ] for rate rule [Cds-CsH_Ck;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['npropyl(70)', 'C=CCC[C]=O(1876)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    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=CCCCC(123)', '[CH2][C]=O(266)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    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 = ['[CH2][CH]CCCC(127)', 'CH2CO(27)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.284303,'m^3/(mol*s)'), n=1.93802, Ea=(45.6341,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Ck;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['CCC[CH]CCC[C]=O(2769)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    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="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['CCCC[CH]CC[C]=O(692)'],
    products = ['CCCCC[CH]C[C]=O(2658)'],
    transitionState = 'TS9',
    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 = 'reaction10',
    reactants = ['CCCC[CH]CC[C]=O(692)'],
    products = ['CCCC[CH]C[CH]C=O(2770)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(791180,'s^-1'), n=2.19286, Ea=(156.873,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R2H_S;CO_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['CC[CH]CCCC[C]=O(2771)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(2.84148e+07,'s^-1'), n=1.625, Ea=(148.323,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)] + [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['CCCC[CH]CC[C]=O(692)'],
    products = ['CCCCCC[CH][C]=O(2772)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.17661e+06,'s^-1'), n=1.79367, Ea=(144.041,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['CCCC[CH][CH]CC=O(2773)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(285601,'s^-1'), n=2.01653, Ea=(116.136,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;Y_rad_out;XH_out] for rate rule [R3H_SS_Cs;Y_rad_out;CO_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['CCCC[CH]CC[C]=O(692)'],
    products = ['C[CH]CCCCC[C]=O(2774)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(0.00228,'s^-1'), n=3.95, Ea=(46.7353,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R4H_SSS;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 = 'reaction15',
    reactants = ['[CH2]CCCCCC[C]=O(2775)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(262000,'s^-1'), n=1.62, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_CCC;C_rad_out_2H;Cs_H_out_H/NonDeC] for rate rule [R5H_CCC;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['CCC[CH][CH]CCC=O(2776)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    transitionState = 'TS16',
    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;CO_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['CC[CH]C[CH]CCC=O(2777)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    transitionState = 'TS17',
    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;CO_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C[CH]CC[CH]CCC=O(2778)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(60440.4,'s^-1'), n=2.15184, Ea=(128.168,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;C_rad_out_H/NonDeC;XH_out] for rate rule [R7HJ_3;C_rad_out_H/NonDeC;CO_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]CCC[CH]CCC=O(2779)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(2.27e+06,'s^-1'), n=1.5, Ea=(141.001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R8Hall;C_rad_out_2H;XH_out] for rate rule [R8Hall;C_rad_out_2H;CO_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2][CH]CCCC(127)', '[CH2][C]=O(266)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    transitionState = 'TS20',
    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 = 'reaction21',
    reactants = ['CCCC[CH]CC[C]=O(692)'],
    products = ['CCCCC=CCC=O(2780)'],
    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 = ['CCCC[CH]CC[C]=O(692)'],
    products = ['CCCCCCC=C=O(2781)'],
    transitionState = 'TS22',
    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_NDe;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction23',
    reactants = ['CCCC[CH]CC[C]=O(692)'],
    products = ['CCCC=CCCC=O(2782)'],
    transitionState = 'TS23',
    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 = 'reaction24',
    reactants = ['CH2(S)(24)', 'CCC[CH]CC[C]=O(684)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    transitionState = 'TS24',
    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 = 'reaction25',
    reactants = ['[CH2]C(CCC)CC[C]=O(2783)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    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 = 'reaction24',
    reactants = ['[CH2]C(C[C]=O)CCCC(693)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    transitionState = 'TS26',
    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 = 'reaction27',
    reactants = ['CCCC[CH]CC[C]=O(692)'],
    products = ['C=C([O])C[CH]CCCC(688)'],
    transitionState = 'TS27',
    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 = 'reaction28',
    reactants = ['CCCC[CH]CC[C]=O(692)'],
    products = ['CCCCC1CCC1=O(694)'],
    transitionState = 'TS28',
    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;Ypri_rad_out]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH2]C[CH]CCCC(129)', 'CO(12)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(1230.59,'m^3/(mol*s)'), n=1.0523, Ea=(25.6182,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [COm;C_rad/H2/Cs]
Euclidian distance = 0
family: R_Addition_COm"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH]CCCC(98)', '[CH2]C[C]=O(1724)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    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 [C_rad/H2/Cs;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH2]C[CH]CCCC(129)', '[C]=O(261)'],
    products = ['CCCC[CH]CC[C]=O(692)'],
    transitionState = 'TS31',
    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."""),
)

network(
    label = '481',
    isomers = [
        'CCCC[CH]CC[C]=O(692)',
    ],
    reactants = [
        ('CH2CO(27)', 'C=CCCCC(123)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '481',
    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,
)

