species(
    label = '[CH]=C(O)C[CH]CCCC(1355)',
    structure = SMILES('[CH]=C(O)C[CH]CCCC'),
    E0 = (115.353,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,200,800,1200,1600],'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=[-0.724189,0.101794,-8.66254e-05,4.0451e-08,-7.8493e-12,14045.5,39.0378], Tmin=(100,'K'), Tmax=(1211.98,'K')), NASAPolynomial(coeffs=[15.6803,0.0476525,-1.9618e-05,3.59265e-09,-2.46399e-13,10069.1,-43.2585], Tmin=(1211.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(115.353,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'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(Cds_P)"""),
)

species(
    label = 'HCCOH(50)',
    structure = SMILES('C#CO'),
    E0 = (80.0402,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3615,1277.5,1000,287.694,287.7,1588.42],'cm^-1')),
        HinderedRotor(inertia=(0.002037,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    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=[2.05541,0.0252003,-3.80822e-05,3.09891e-08,-9.898e-12,9768.72,12.2272], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[6.3751,0.00549429,-1.88137e-06,2.93804e-10,-1.71772e-14,8932.78,-8.24498], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(80.0402,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""HCCOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=CCCCC(193)',
    structure = SMILES('C=CCCCC'),
    E0 = (-64.0823,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,180,180,4000],'cm^-1')),
        HinderedRotor(inertia=(0.154727,'amu*angstrom^2'), symmetry=1, barrier=(3.55748,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.797579,'amu*angstrom^2'), symmetry=1, barrier=(18.3379,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0733702,'amu*angstrom^2'), symmetry=1, barrier=(18.3178,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.797307,'amu*angstrom^2'), symmetry=1, barrier=(18.3317,'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=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH]=C(O)CC=CCCC(7896)',
    structure = SMILES('[CH]=C(O)CC=CCCC'),
    E0 = (38.836,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.188,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.94443,0.0944951,-5.9069e-05,5.34206e-09,5.7915e-12,4861.37,37.9941], Tmin=(100,'K'), Tmax=(1015.54,'K')), NASAPolynomial(coeffs=[21.1639,0.0354248,-1.31916e-05,2.38461e-09,-1.66437e-13,-1073.36,-76.118], Tmin=(1015.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(38.836,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + 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(Cds_P)"""),
)

species(
    label = '[CH]=C(O)C=CCCCC(7897)',
    structure = SMILES('[CH]=C(O)C=CCCCC'),
    E0 = (20.8929,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.188,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.29337,0.103433,-7.96641e-05,2.31267e-08,4.52717e-13,2714.79,35.8472], Tmin=(100,'K'), Tmax=(1012.57,'K')), NASAPolynomial(coeffs=[22.3478,0.0340169,-1.23472e-05,2.18857e-09,-1.50805e-13,-3301.95,-84.5722], Tmin=(1012.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(20.8929,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'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-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

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

species(
    label = '[CH]=C(O)CC=C(7322)',
    structure = SMILES('[CH]=C(O)CC=C'),
    E0 = (121.287,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(0.729497,'amu*angstrom^2'), symmetry=1, barrier=(16.7726,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.729363,'amu*angstrom^2'), symmetry=1, barrier=(16.7695,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.729376,'amu*angstrom^2'), symmetry=1, barrier=(16.7698,'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=[1.16799,0.0502452,-1.51313e-05,-2.48355e-08,1.56226e-11,14700.5,23.4489], Tmin=(100,'K'), Tmax=(942.762,'K')), NASAPolynomial(coeffs=[16.9971,0.0130011,-3.47269e-06,5.79646e-10,-4.26801e-14,10386.4,-59.0356], Tmin=(942.762,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(121.287,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'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(Cds_P)"""),
)

species(
    label = '[CH]=[C]O(172)',
    structure = SMILES('[CH]=[C]O'),
    E0 = (348.31,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3120,650,792.5,1650,1058.91,1059.8],'cm^-1')),
        HinderedRotor(inertia=(0.315045,'amu*angstrom^2'), symmetry=1, barrier=(7.24351,'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=[3.22339,0.0198737,-3.18466e-05,3.10436e-08,-1.17427e-11,41917.3,13.7606], Tmin=(100,'K'), Tmax=(829.31,'K')), NASAPolynomial(coeffs=[3.78101,0.0111997,-5.33323e-06,1.02849e-09,-7.13893e-14,42030.6,12.4155], Tmin=(829.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(348.31,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(Cds_P) + radical(C=CJO)"""),
)

species(
    label = '[CH2][CH]CCCC(197)',
    structure = SMILES('[CH2][CH]CCCC'),
    E0 = (207.828,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,196.011,408.562,2850.35],'cm^-1')),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79832,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79832,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79832,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79832,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0727004,'amu*angstrom^2'), symmetry=1, barrier=(1.79832,'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,-2.8069e-05,6.53704e-09,-6.029e-13,25084.2,27.6084], Tmin=(100,'K'), Tmax=(2373.12,'K')), NASAPolynomial(coeffs=[16.6369,0.0306848,-1.19339e-05,2.00434e-09,-1.25398e-13,17896.1,-58.5449], Tmin=(2373.12,'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 = 'OH(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C#CC[CH]CCCC(3381)',
    structure = SMILES('C#CC[CH]CCCC'),
    E0 = (248.919,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,750,770,3400,2100,2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,1200,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (109.189,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.497217,0.0808645,-6.30828e-05,3.13079e-08,-7.14787e-12,30060.9,32.048], Tmin=(100,'K'), Tmax=(986.486,'K')), NASAPolynomial(coeffs=[6.98895,0.054542,-2.30583e-05,4.25955e-09,-2.93178e-13,28780.1,0.817489], Tmin=(986.486,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(248.919,'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-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(RCCJCC)"""),
)

species(
    label = '[CH]=C(O)CC[CH]CCC(7898)',
    structure = SMILES('[CH]=C(O)CC[CH]CCC'),
    E0 = (115.353,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,200,800,1200,1600],'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=[-0.724189,0.101794,-8.66254e-05,4.0451e-08,-7.8493e-12,14045.5,39.0378], Tmin=(100,'K'), Tmax=(1211.98,'K')), NASAPolynomial(coeffs=[15.6803,0.0476525,-1.9618e-05,3.59265e-09,-2.46399e-13,10069.1,-43.2585], Tmin=(1211.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(115.353,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'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(Cds_P)"""),
)

species(
    label = '[CH]=C(O)[CH]CCCCC(7894)',
    structure = SMILES('[CH]C(O)=CCCCCC'),
    E0 = (32.2377,'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=[-1.32916,0.103449,-6.92885e-05,1.82421e-08,4.31566e-15,4080.79,38.9159], Tmin=(100,'K'), Tmax=(1102.78,'K')), NASAPolynomial(coeffs=[19.8149,0.0462283,-1.79455e-05,3.21639e-09,-2.19526e-13,-1766.74,-70.5292], Tmin=(1102.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(32.2377,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'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(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]=C(O)CCC[CH]CC(7899)',
    structure = SMILES('[CH]=C(O)CCC[CH]CC'),
    E0 = (115.353,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,200,800,1200,1600],'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=[-0.724189,0.101794,-8.66254e-05,4.0451e-08,-7.8493e-12,14045.5,39.0378], Tmin=(100,'K'), Tmax=(1211.98,'K')), NASAPolynomial(coeffs=[15.6803,0.0476525,-1.9618e-05,3.59265e-09,-2.46399e-13,10069.1,-43.2585], Tmin=(1211.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(115.353,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'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(Cds_P)"""),
)

species(
    label = 'C=C([O])C[CH]CCCC(1134)',
    structure = SMILES('C=C([O])C[CH]CCCC'),
    E0 = (6.06176,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4076.96,'J/mol'), sigma=(7.21034,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=636.81 K, Pc=24.68 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0870261,0.0919829,-6.94429e-05,2.98001e-08,-5.57049e-12,874.265,37.8485], Tmin=(100,'K'), Tmax=(1208.71,'K')), NASAPolynomial(coeffs=[11.1705,0.0547282,-2.32101e-05,4.30034e-09,-2.96327e-13,-1847.16,-18.5966], Tmin=(1208.71,'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(C=C(C)OJ) + radical(RCCJCC)"""),
)

species(
    label = 'C=C(O)[CH][CH]CCCC(3103)',
    structure = SMILES('[CH2]C(O)=C[CH]CCCC'),
    E0 = (-38.4174,'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=[-1.09441,0.0980732,-6.17058e-05,7.42167e-09,5.06839e-12,-4424.93,36.5428], Tmin=(100,'K'), Tmax=(1016.1,'K')), NASAPolynomial(coeffs=[20.7593,0.0390551,-1.44572e-05,2.58454e-09,-1.78603e-13,-10260.5,-76.0994], Tmin=(1016.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-38.4174,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'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(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(O)CJ) + radical(Allyl_S)"""),
)

species(
    label = '[CH]=C(O)CCCC[CH]C(7900)',
    structure = SMILES('[CH]=C(O)CCCC[CH]C'),
    E0 = (115.341,'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=[-0.916484,0.103157,-8.79136e-05,4.05568e-08,-7.68147e-12,14053.4,39.8988], Tmin=(100,'K'), Tmax=(1250.73,'K')), NASAPolynomial(coeffs=[17.3439,0.0447571,-1.78748e-05,3.22436e-09,-2.19284e-13,9485.67,-52.2821], Tmin=(1250.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(115.341,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'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(Cds_P) + radical(RCCJC)"""),
)

species(
    label = '[CH]=C([O])CCCCCC(3105)',
    structure = SMILES('[CH]=C([O])CCCCCC'),
    E0 = (58.6996,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,200,800,1066.67,1333.33,1600],'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 = 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=[-0.862959,0.10029,-8.03915e-05,3.44345e-08,-6.05818e-12,7240.36,38.4735], Tmin=(100,'K'), Tmax=(1337.03,'K')), NASAPolynomial(coeffs=[17.8056,0.0444392,-1.77332e-05,3.19204e-09,-2.16412e-13,2248.28,-57.0136], Tmin=(1337.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(58.6996,'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(Cds_P) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]=C(O)CCCCC[CH2](7901)',
    structure = SMILES('[CH]=C(O)CCCCC[CH2]'),
    E0 = (126.141,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,3120,650,792.5,1650,3615,1277.5,1000,3000,3100,440,815,1455,1000,350,440,435,1725,200,800,1200,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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=[-1.44298,0.107877,-9.30579e-05,4.1799e-08,-7.51621e-12,15377.1,40.8461], Tmin=(100,'K'), Tmax=(1336.56,'K')), NASAPolynomial(coeffs=[22.003,0.0377091,-1.43097e-05,2.52001e-09,-1.69191e-13,9109.69,-79.0687], Tmin=(1336.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(126.141,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'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(Cds_P) + radical(RCCJ)"""),
)

species(
    label = 'C=C(O)C[CH][CH]CCC(3107)',
    structure = SMILES('C=C(O)C[CH][CH]CCC'),
    E0 = (62.7153,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1066.67,1333.33,1600],'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=[-0.127365,0.0953794,-8.13558e-05,4.20326e-08,-9.5956e-12,7687.66,39.0709], Tmin=(100,'K'), Tmax=(1007.82,'K')), NASAPolynomial(coeffs=[9.43777,0.0574148,-2.48493e-05,4.65298e-09,-3.22963e-13,5759.72,-7.14966], Tmin=(1007.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(62.7153,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'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(RCCJCC)"""),
)

species(
    label = 'C=C(O)C[CH]C[CH]CC(3108)',
    structure = SMILES('C=C(O)C[CH]C[CH]CC'),
    E0 = (62.7153,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1066.67,1333.33,1600],'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=[-0.127365,0.0953794,-8.13558e-05,4.20326e-08,-9.5956e-12,7687.66,39.0709], Tmin=(100,'K'), Tmax=(1007.82,'K')), NASAPolynomial(coeffs=[9.43777,0.0574148,-2.48493e-05,4.65298e-09,-3.22963e-13,5759.72,-7.14966], Tmin=(1007.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(62.7153,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'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(RCCJCC)"""),
)

species(
    label = 'C=C(O)C[CH]CC[CH]C(3109)',
    structure = SMILES('C=C(O)C[CH]CC[CH]C'),
    E0 = (62.7032,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1066.67,1333.33,1600],'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=[-0.229256,0.0957755,-7.96921e-05,3.88377e-08,-8.21239e-12,7691.41,39.6006], Tmin=(100,'K'), Tmax=(1090.92,'K')), NASAPolynomial(coeffs=[10.9825,0.0546661,-2.31673e-05,4.29506e-09,-2.9645e-13,5245.18,-15.4653], Tmin=(1090.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(62.7032,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'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(RCCJC) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]CCC[CH]CC(=C)O(3110)',
    structure = SMILES('[CH2]CCC[CH]CC(=C)O'),
    E0 = (73.5033,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'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=[-0.63136,0.0992279,-8.12152e-05,3.63252e-08,-6.77044e-12,9009.18,40.0869], Tmin=(100,'K'), Tmax=(1254.39,'K')), NASAPolynomial(coeffs=[15.5233,0.0477137,-1.96142e-05,3.58613e-09,-2.45517e-13,4956.36,-41.5113], Tmin=(1254.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(73.5033,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'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(RCCJ) + radical(RCCJCC)"""),
)

species(
    label = 'C=C(O)C=CCCCC(3113)',
    structure = SMILES('C=C(O)C=CCCCC'),
    E0 = (-226.203,'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=[-1.20724,0.0997646,-6.24974e-05,5.09181e-09,6.64133e-12,-27005.5,35.1351], Tmin=(100,'K'), Tmax=(1001.5,'K')), NASAPolynomial(coeffs=[22.0421,0.0369601,-1.34444e-05,2.40218e-09,-1.66899e-13,-33169.5,-84.5889], Tmin=(1001.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-226.203,'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-(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=CCCC(3114)',
    structure = SMILES('C=C(O)CC=CCCC'),
    E0 = (-208.26,'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=[-0.86058,0.0908542,-4.20043e-05,-1.25543e-08,1.19184e-11,-24858.8,37.29], Tmin=(100,'K'), Tmax=(1005.69,'K')), NASAPolynomial(coeffs=[20.8641,0.0383575,-1.42827e-05,2.59674e-09,-1.82407e-13,-30943.4,-76.1683], Tmin=(1005.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-208.26,'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-(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)(23)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH]=C(O)C[CH]CCC(1359)',
    structure = SMILES('[CH]=C(O)C[CH]CCC'),
    E0 = (139.133,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3936.61,'J/mol'), sigma=(6.89822,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=614.89 K, Pc=27.21 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.125705,0.0875649,-7.46581e-05,3.47308e-08,-6.66856e-12,16885,34.6447], Tmin=(100,'K'), Tmax=(1230.39,'K')), NASAPolynomial(coeffs=[14.7072,0.0393429,-1.58691e-05,2.87688e-09,-1.96206e-13,13234.9,-39.9908], Tmin=(1230.39,'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(Cds_P) + radical(RCCJCC)"""),
)

species(
    label = '[CH]=C(O)CC([CH2])CCC(7902)',
    structure = SMILES('[CH]=C(O)CC([CH2])CCC'),
    E0 = (120.283,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.3012,0.104687,-8.00405e-05,2.42864e-08,-3.82071e-14,14668,40.0446], Tmin=(100,'K'), Tmax=(1000.2,'K')), NASAPolynomial(coeffs=[21.0254,0.0378404,-1.34468e-05,2.33271e-09,-1.58072e-13,9079.25,-73.2845], Tmin=(1000.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(120.283,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'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-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(Cds_P) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=C(O)C([CH2])CCCC(1356)',
    structure = SMILES('[CH]=C(O)C([CH2])CCCC'),
    E0 = (118.005,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (126.196,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4095.81,'J/mol'), sigma=(7.24056,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=639.76 K, Pc=24.48 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.29318,0.104313,-7.82241e-05,2.16906e-08,1.09216e-12,14394,40.0503], Tmin=(100,'K'), Tmax=(990.802,'K')), NASAPolynomial(coeffs=[21.1894,0.0374522,-1.31906e-05,2.28236e-09,-1.54744e-13,8765.55,-74.1283], Tmin=(990.802,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(118.005,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'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-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(Cds_P) + radical(Isobutyl)"""),
)

species(
    label = 'CCCCC1C=C(O)C1(7887)',
    structure = SMILES('CCCCC1C=C(O)C1'),
    E0 = (-173.184,'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=[-0.460299,0.0750178,1.23276e-05,-7.42766e-08,3.50892e-11,-20647.8,33.4058], Tmin=(100,'K'), Tmax=(966.024,'K')), NASAPolynomial(coeffs=[22.7233,0.0347945,-1.18169e-05,2.15063e-09,-1.56267e-13,-27729.4,-91.1096], Tmin=(966.024,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-173.184,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'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-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cyclobutene)"""),
)

species(
    label = '[CH]CCCC(141)',
    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=[1.49126,0.0476292,-1.77617e-05,-4.75447e-09,3.68063e-12,33788.6,21.8622], Tmin=(100,'K'), Tmax=(1127.24,'K')), NASAPolynomial(coeffs=[10.1002,0.0302049,-1.20402e-05,2.19072e-09,-1.50454e-13,31013.8,-24.4008], Tmin=(1127.24,'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 = '[CH]=C([CH2])O(6276)',
    structure = SMILES('[CH]C(=C)O'),
    E0 = (184.373,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3615,1277.5,1000,2950,3100,1380,975,1025,1650,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(2.15716,'amu*angstrom^2'), symmetry=1, barrier=(49.5973,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.15781,'amu*angstrom^2'), symmetry=1, barrier=(49.6123,'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=[2.38639,0.0274095,4.34098e-06,-2.73972e-08,1.3236e-11,22240.4,14.383], Tmin=(100,'K'), Tmax=(947.685,'K')), NASAPolynomial(coeffs=[10.645,0.0125718,-3.86207e-06,6.65027e-10,-4.73682e-14,19776,-29.7594], Tmin=(947.685,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(184.373,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(AllylJ2_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,-1.43376e-09,2.58636e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.9759,0.00164141,-7.19722e-07,1.25378e-10,-7.91526e-15,-1025.84,5.53757], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (115.353,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (256.36,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (240.774,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (228.223,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (298.863,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (310.553,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (277.291,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (274.345,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (240.455,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (267.651,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (307.482,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (307.482,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (162.088,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (199.452,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (172.584,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (260.538,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (260.538,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (260.538,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (247.63,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (556.138,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (178.753,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (140.326,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (558.995,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (280.218,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (277.94,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (123.261,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (464.504,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH]=C(O)C[CH]CCCC(1355)'],
    products = ['HCCOH(50)', 'C=CCCCC(193)'],
    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)', '[CH]=C(O)CC=CCCC(7896)'],
    products = ['[CH]=C(O)C[CH]CCCC(1355)'],
    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)', '[CH]=C(O)C=CCCCC(7897)'],
    products = ['[CH]=C(O)C[CH]CCCC(1355)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(105.863,'m^3/(mol*s)'), n=1.66278, Ea=(8.08939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-OneDeH_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['npropyl(83)', '[CH]=C(O)CC=C(7322)'],
    products = ['[CH]=C(O)C[CH]CCCC(1355)'],
    transitionState = 'TS4',
    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 = 'reaction5',
    reactants = ['[CH]=[C]O(172)', 'C=CCCCC(193)'],
    products = ['[CH]=C(O)C[CH]CCCC(1355)'],
    transitionState = 'TS5',
    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 = 'reaction6',
    reactants = ['HCCOH(50)', '[CH2][CH]CCCC(197)'],
    products = ['[CH]=C(O)C[CH]CCCC(1355)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.523563,'m^3/(mol*s)'), n=2.10494, Ea=(22.6844,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_Ct;CJ] for rate rule [Ct-O_Ct;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['OH(5)', 'C#CC[CH]CCCC(3381)'],
    products = ['[CH]=C(O)C[CH]CCCC(1355)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(3.148e+06,'cm^3/(mol*s)'), n=1.876, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 212 used for Ct-Cs_Ct-H;OJ_pri
Exact match found for rate rule [Ct-Cs_Ct-H;OJ_pri]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -1.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]=C(O)CC[CH]CCC(7898)'],
    products = ['[CH]=C(O)C[CH]CCCC(1355)'],
    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 = ['[CH]=C(O)C[CH]CCCC(1355)'],
    products = ['[CH]=C(O)[CH]CCCCC(7894)'],
    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="""Estimated using an average for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]=C(O)CCC[CH]CC(7899)'],
    products = ['[CH]=C(O)C[CH]CCCC(1355)'],
    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 = 'reaction12',
    reactants = ['[CH]=C(O)C[CH]CCCC(1355)'],
    products = ['C=C([O])C[CH]CCCC(1134)'],
    transitionState = 'TS11',
    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 = 'reaction12',
    reactants = ['[CH]=C(O)C[CH]CCCC(1355)'],
    products = ['C=C(O)[CH][CH]CCCC(3103)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(13437.7,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_DS;Cd_rad_out_singleH;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH]=C(O)C[CH]CCCC(1355)'],
    products = ['[CH]=C(O)CCCC[CH]C(7900)'],
    transitionState = 'TS13',
    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 = 'reaction14',
    reactants = ['[CH]=C(O)C[CH]CCCC(1355)'],
    products = ['[CH]=C([O])CCCCCC(3105)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(2960,'s^-1'), n=2.11, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 323 used for R4H_SSS;C_rad_out_H/NonDeC;O_H_out
Exact match found for rate rule [R4H_SSS;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=C(O)CCCCC[CH2](7901)'],
    products = ['[CH]=C(O)C[CH]CCCC(1355)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(262000,'s^-1'), n=1.62, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 112 used for R5H_CCC;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R5H_CCC;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 = 'reaction16',
    reactants = ['[CH]=C(O)C[CH]CCCC(1355)'],
    products = ['C=C(O)C[CH][CH]CCC(3107)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] for rate rule [R5HJ_3;Cd_rad_out_singleH;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH]=C(O)C[CH]CCCC(1355)'],
    products = ['C=C(O)C[CH]C[CH]CC(3108)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] for rate rule [R6HJ_3;Cd_rad_out_singleH;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH]=C(O)C[CH]CCCC(1355)'],
    products = ['C=C(O)C[CH]CC[CH]C(3109)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] for rate rule [R7HJ_3;Cd_rad_out_singleH;Cs_H_out_H/NonDeC]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH]=C(O)C[CH]CCCC(1355)'],
    products = ['[CH2]CCC[CH]CC(=C)O(3110)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(22.7193,'s^-1'), n=3.21897, Ea=(132.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R8Hall;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2][CH]CCCC(197)', '[CH]=[C]O(172)'],
    products = ['[CH]=C(O)C[CH]CCCC(1355)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH]=C(O)C[CH]CCCC(1355)'],
    products = ['C=C(O)C=CCCCC(3113)'],
    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 = ['[CH]=C(O)C[CH]CCCC(1355)'],
    products = ['C=C(O)CC=CCCC(3114)'],
    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)(23)', '[CH]=C(O)C[CH]CCC(1359)'],
    products = ['[CH]=C(O)C[CH]CCCC(1355)'],
    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 = ['[CH]=C(O)CC([CH2])CCC(7902)'],
    products = ['[CH]=C(O)C[CH]CCCC(1355)'],
    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 = ['[CH]=C(O)C([CH2])CCCC(1356)'],
    products = ['[CH]=C(O)C[CH]CCCC(1355)'],
    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 = ['[CH]=C(O)C[CH]CCCC(1355)'],
    products = ['CCCCC1C=C(O)C1(7887)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_1H;Ypri_rad_out] + [R4;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSD;C_rad_out_H/NonDeC;CdsinglepriH_rad_out]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH]CCCC(141)', '[CH]=C([CH2])O(6276)'],
    products = ['[CH]=C(O)C[CH]CCCC(1355)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cd;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '941',
    isomers = [
        '[CH]=C(O)C[CH]CCCC(1355)',
    ],
    reactants = [
        ('HCCOH(50)', 'C=CCCCC(193)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '941',
    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,
)

