species(
    label = 'CCC[CH]CC[O](596)',
    structure = SMILES('CCC[CH]CC[O]'),
    E0 = (68.4714,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,180,180,444.939,1800.42,3200],'cm^-1')),
        HinderedRotor(inertia=(0.0696218,'amu*angstrom^2'), symmetry=1, barrier=(1.60074,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0696218,'amu*angstrom^2'), symmetry=1, barrier=(1.60074,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0696218,'amu*angstrom^2'), symmetry=1, barrier=(1.60074,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0696218,'amu*angstrom^2'), symmetry=1, barrier=(1.60074,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0696218,'amu*angstrom^2'), symmetry=1, barrier=(1.60074,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.159,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.83924,0.0545916,-2.29608e-05,3.45955e-09,-1.19572e-13,8247.12,24.2346], Tmin=(100,'K'), Tmax=(2652.37,'K')), NASAPolynomial(coeffs=[41.2694,0.0096548,-4.91041e-06,7.73239e-10,-4.08036e-14,-16718.6,-207.289], Tmin=(2652.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(68.4714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(RCCJCC) + radical(CCOJ)"""),
)

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

species(
    label = 'CH2O(19)',
    structure = SMILES('C=O'),
    E0 = (-119.055,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4140.62,'J/mol'), sigma=(3.59,'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=[4.79372,-0.00990833,3.7322e-05,-3.79285e-08,1.31773e-11,-14379.2,0.602798], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16953,0.00619321,-2.25056e-06,3.65976e-10,-2.20149e-14,-14548.7,6.04208], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-119.055,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH2O""", comment="""Thermo library: FFCM1(-)"""),
)

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 = 'CCC=CCC[O](1467)',
    structure = SMILES('CCC=CCC[O]'),
    E0 = (-9.31519,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,317.356,317.356,317.356,2044.5],'cm^-1')),
        HinderedRotor(inertia=(0.00167382,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.122234,'amu*angstrom^2'), symmetry=1, barrier=(8.73596,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.122234,'amu*angstrom^2'), symmetry=1, barrier=(8.73596,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.122234,'amu*angstrom^2'), symmetry=1, barrier=(8.73596,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1509,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.46735,0.0592912,-3.0999e-05,7.41805e-09,-6.99228e-13,-1033.9,27.4304], Tmin=(100,'K'), Tmax=(2320.85,'K')), NASAPolynomial(coeffs=[17.505,0.0316502,-1.31343e-05,2.28639e-09,-1.46451e-13,-8478.1,-63.4446], Tmin=(2320.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-9.31519,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CCOJ)"""),
)

species(
    label = 'CCCC=CC[O](1468)',
    structure = SMILES('CCCC=CC[O]'),
    E0 = (-3.75827,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,304.083,304.205,304.227,2305.5],'cm^-1')),
        HinderedRotor(inertia=(0.104047,'amu*angstrom^2'), symmetry=1, barrier=(6.8345,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.104105,'amu*angstrom^2'), symmetry=1, barrier=(6.83378,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.10408,'amu*angstrom^2'), symmetry=1, barrier=(6.8356,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00181876,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1509,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.60972,0.0572879,-2.82772e-05,6.1426e-09,-5.07844e-13,-370.932,27.3184], Tmin=(100,'K'), Tmax=(2634.97,'K')), NASAPolynomial(coeffs=[28.3545,0.0189001,-7.68349e-06,1.25082e-09,-7.3949e-14,-15233.1,-129.079], Tmin=(2634.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-3.75827,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CCOJ)"""),
)

species(
    label = 'CCC[CH]CC=O(1469)',
    structure = SMILES('CCC[CH]CC=O'),
    E0 = (-74.7619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2782.5,750,1395,475,1775,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1509,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.10861,0.0625902,-3.65439e-05,1.04787e-08,-1.23493e-12,-8887.83,28.9941], Tmin=(100,'K'), Tmax=(1845.13,'K')), NASAPolynomial(coeffs=[13.3683,0.036013,-1.49382e-05,2.67244e-09,-1.77247e-13,-13412,-37.6618], Tmin=(1845.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-74.7619,'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-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCJCC=O)"""),
)

species(
    label = 'C2H5(32)',
    structure = SMILES('C[CH2]'),
    E0 = (107.874,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1190.59,1642.33,1643.48,3621.68,3622.96],'cm^-1')),
        HinderedRotor(inertia=(0.866827,'amu*angstrom^2'), symmetry=1, barrier=(19.9301,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (29.0611,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2097.75,'J/mol'), sigma=(4.302,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.24186,-0.00356905,4.82667e-05,-5.85401e-08,2.25805e-11,12969,4.44704], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.32196,0.0123931,-4.39681e-06,7.0352e-10,-4.18435e-14,12175.9,0.171104], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(107.874,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""C2H5""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C=CCC[O](1344)',
    structure = SMILES('C=CCC[O]'),
    E0 = (49.3559,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,263.534,264.574,1655.14],'cm^-1')),
        HinderedRotor(inertia=(0.108742,'amu*angstrom^2'), symmetry=1, barrier=(5.37585,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.108265,'amu*angstrom^2'), symmetry=1, barrier=(5.37506,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (71.0978,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.54294,0.034052,-1.45097e-05,2.03587e-09,1.55494e-14,5986.72,18.8853], Tmin=(100,'K'), Tmax=(2019.45,'K')), NASAPolynomial(coeffs=[12.9949,0.0193779,-8.0879e-06,1.39413e-09,-8.8004e-14,536.014,-41.9289], Tmin=(2019.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(49.3559,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCOJ)"""),
)

species(
    label = '[CH2][O](221)',
    structure = SMILES('[CH2][O]'),
    E0 = (192.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.88411,-0.00363913,3.28554e-05,-4.13626e-08,1.59638e-11,23210.8,7.47974], Tmin=(100,'K'), Tmax=(933.052,'K')), NASAPolynomial(coeffs=[6.69328,0.000290113,8.61343e-07,-1.56333e-10,7.33633e-15,21991.3,-9.6039], Tmin=(933.052,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CsJOH) + radical(H3COJ)"""),
)

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

species(
    label = 'CC[CH]CCC[O](1470)',
    structure = SMILES('CC[CH]CCC[O]'),
    E0 = (68.4714,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,180,180,444.94,1800.42,3200],'cm^-1')),
        HinderedRotor(inertia=(0.0696219,'amu*angstrom^2'), symmetry=1, barrier=(1.60074,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0696219,'amu*angstrom^2'), symmetry=1, barrier=(1.60074,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0696219,'amu*angstrom^2'), symmetry=1, barrier=(1.60074,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0696219,'amu*angstrom^2'), symmetry=1, barrier=(1.60074,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0696219,'amu*angstrom^2'), symmetry=1, barrier=(1.60074,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.159,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.83924,0.0545916,-2.29608e-05,3.45954e-09,-1.1957e-13,8247.12,24.2346], Tmin=(100,'K'), Tmax=(2652.36,'K')), NASAPolynomial(coeffs=[41.2686,0.00965576,-4.9108e-06,7.73311e-10,-4.08084e-14,-16718,-207.283], Tmin=(2652.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(68.4714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(RCCJCC)"""),
)

species(
    label = 'CCCC[CH]C[O](330)',
    structure = SMILES('CCCC[CH]C[O]'),
    E0 = (73.9152,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.159,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.51468,0.0625346,-3.32534e-05,8.28622e-09,-8.39055e-13,8970.35,29.0236], Tmin=(100,'K'), Tmax=(2024.85,'K')), NASAPolynomial(coeffs=[12.0353,0.0417516,-1.78574e-05,3.21721e-09,-2.13205e-13,4709.82,-29.1546], Tmin=(2024.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(73.9152,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCJCO) + radical(CCOJ)"""),
)

species(
    label = 'CCC[CH]C[CH]O(1471)',
    structure = SMILES('CCC[CH]C[CH]O'),
    E0 = (23.0642,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.159,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.65003,0.0646344,1.38893e-05,-1.82694e-07,1.83336e-10,2844.8,27.6671], Tmin=(100,'K'), Tmax=(432.405,'K')), NASAPolynomial(coeffs=[5.79783,0.0507029,-2.25578e-05,4.20182e-09,-2.87357e-13,2257.63,8.49202], Tmin=(432.405,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(23.0642,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(RCCJCC) + radical(CCsJOH)"""),
)

species(
    label = 'C[CH]CCCC[O](1472)',
    structure = SMILES('C[CH]CCCC[O]'),
    E0 = (68.4594,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.159,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.62237,0.0562364,-2.51317e-05,4.52405e-09,-2.81128e-13,8255.85,25.1831], Tmin=(100,'K'), Tmax=(2830.62,'K')), NASAPolynomial(coeffs=[44.8363,0.00560625,-3.08336e-06,4.57391e-10,-2.14226e-14,-19257.4,-228.784], Tmin=(2830.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(68.4594,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(RCCJC)"""),
)

species(
    label = 'CCCCC[CH][O](1473)',
    structure = SMILES('CCCCC[CH][O]'),
    E0 = (54.311,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.159,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.66169,0.0634271,1.15045e-05,-1.55312e-07,1.51401e-10,6603.66,25.879], Tmin=(100,'K'), Tmax=(435.669,'K')), NASAPolynomial(coeffs=[4.82423,0.0541973,-2.49106e-05,4.76025e-09,-3.32601e-13,6140.12,11.092], Tmin=(435.669,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(54.311,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOH) + radical(CCOJ)"""),
)

species(
    label = 'CCC[CH][CH]CO(1474)',
    structure = SMILES('CCC[CH][CH]CO'),
    E0 = (42.6683,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.159,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.10665,0.0684762,-5.16313e-05,2.56436e-08,-6.16794e-12,5231.87,32.2597], Tmin=(100,'K'), Tmax=(911.993,'K')), NASAPolynomial(coeffs=[5.16987,0.0506548,-2.23192e-05,4.21626e-09,-2.94131e-13,4490.75,13.0314], Tmin=(911.993,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(42.6683,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCJCO) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]CCCCC[O](1475)',
    structure = SMILES('[CH2]CCCCC[O]'),
    E0 = (79.2595,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.159,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.83332,0.0579503,1.60953e-05,-1.33712e-07,1.21596e-10,9600,27.4535], Tmin=(100,'K'), Tmax=(438.102,'K')), NASAPolynomial(coeffs=[3.64908,0.0557706,-2.57407e-05,4.9692e-09,-3.50993e-13,9302.72,18.6151], Tmin=(438.102,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(79.2595,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(RCCJ)"""),
)

species(
    label = 'CC[CH][CH]CCO(1476)',
    structure = SMILES('CC[CH][CH]CCO'),
    E0 = (37.2246,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.159,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.88398,0.077772,-9.82561e-05,9.1864e-08,-3.53095e-11,4580.32,33.1077], Tmin=(100,'K'), Tmax=(829.934,'K')), NASAPolynomial(coeffs=[0.800805,0.0580813,-2.63546e-05,4.93774e-09,-3.38153e-13,5286.07,37.6622], Tmin=(829.934,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(37.2246,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(RCCJCC) + radical(RCCJCC)"""),
)

species(
    label = 'C[CH]C[CH]CCO(1477)',
    structure = SMILES('C[CH]C[CH]CCO'),
    E0 = (37.2126,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.159,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.849413,0.0772603,-9.29183e-05,8.32604e-08,-3.13611e-11,4581.36,33.404], Tmin=(100,'K'), Tmax=(824.036,'K')), NASAPolynomial(coeffs=[1.87274,0.0561667,-2.51667e-05,4.69884e-09,-3.2166e-13,4960.22,31.9873], Tmin=(824.036,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(37.2126,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(RCCJCC) + radical(RCCJC)"""),
)

species(
    label = '[CH2]CC[CH]CCO(1478)',
    structure = SMILES('[CH2]CC[CH]CCO'),
    E0 = (48.0127,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.159,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.83054,0.0589993,1.94329e-05,-1.63407e-07,1.55477e-10,5840.76,29.2125], Tmin=(100,'K'), Tmax=(432.763,'K')), NASAPolynomial(coeffs=[4.62131,0.0522793,-2.33901e-05,4.41132e-09,-3.05799e-13,5420.6,16.0223], Tmin=(432.763,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(48.0127,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(RCCJ) + radical(RCCJCC)"""),
)

species(
    label = 'CCCC=CCO(1479)',
    structure = SMILES('CCCC=CCO'),
    E0 = (-229.463,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.159,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.57827,0.067609,-4.13079e-05,1.27519e-08,-1.61111e-12,-27468.8,30.1844], Tmin=(100,'K'), Tmax=(1787.32,'K')), NASAPolynomial(coeffs=[15.4798,0.0342598,-1.33198e-05,2.31244e-09,-1.50907e-13,-32795.5,-50.3605], Tmin=(1787.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-229.463,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH)"""),
)

species(
    label = 'CCCCCC=O(1480)',
    structure = SMILES('CCCCCC=O'),
    E0 = (-274.664,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.159,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.14527,0.065281,-3.70976e-05,1.02695e-08,-1.17459e-12,-32935.2,26.3499], Tmin=(100,'K'), Tmax=(1851.19,'K')), NASAPolynomial(coeffs=[12.5077,0.0407294,-1.72037e-05,3.10512e-09,-2.07056e-13,-37142,-35.4646], Tmin=(1851.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-274.664,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH)"""),
)

species(
    label = 'CCC=CCCO(1481)',
    structure = SMILES('CCC=CCCO'),
    E0 = (-235.02,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.159,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.374475,0.0701214,-4.51105e-05,1.48209e-08,-1.98749e-12,-28128,30.536], Tmin=(100,'K'), Tmax=(1711.14,'K')), NASAPolynomial(coeffs=[16.1797,0.0331747,-1.27226e-05,2.20235e-09,-1.43896e-13,-33536.9,-54.2048], Tmin=(1711.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-235.02,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH)"""),
)

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 = 'CC[CH]CC[O](590)',
    structure = SMILES('CC[CH]CC[O]'),
    E0 = (92.2517,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,180,1869.29,1869.42,1870.24],'cm^-1')),
        HinderedRotor(inertia=(0.205058,'amu*angstrom^2'), symmetry=1, barrier=(4.71468,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.205064,'amu*angstrom^2'), symmetry=1, barrier=(4.71481,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.205192,'amu*angstrom^2'), symmetry=1, barrier=(4.71777,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.205163,'amu*angstrom^2'), symmetry=1, barrier=(4.71709,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.1323,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3635.57,'J/mol'), sigma=(6.45581,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=567.87 K, Pc=30.66 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.66107,0.0595096,-7.18832e-05,7.16538e-08,-2.95461e-11,11171.7,26.3696], Tmin=(100,'K'), Tmax=(813.579,'K')), NASAPolynomial(coeffs=[-0.660693,0.0523324,-2.43719e-05,4.63311e-09,-3.20423e-13,12164.8,40.8734], Tmin=(813.579,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(92.2517,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(RCCJCC)"""),
)

species(
    label = '[CH2]C(CC)CC[O](1482)',
    structure = SMILES('[CH2]C(CC)CC[O]'),
    E0 = (76.7484,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.159,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.01952,0.0700108,-5.23323e-05,2.57364e-08,-6.09665e-12,9334.21,29.8732], Tmin=(100,'K'), Tmax=(928.066,'K')), NASAPolynomial(coeffs=[5.32712,0.0514449,-2.2325e-05,4.18105e-09,-2.90136e-13,8534.66,9.41314], Tmin=(928.066,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(76.7484,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C(C[O])CCC(597)',
    structure = SMILES('[CH2]C(C[O])CCC'),
    E0 = (73.4012,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.159,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3797.89,'J/mol'), sigma=(6.79962,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=593.22 K, Pc=27.41 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.01952,0.0700108,-5.23323e-05,2.57364e-08,-6.09664e-12,8931.63,29.8732], Tmin=(100,'K'), Tmax=(928.068,'K')), NASAPolynomial(coeffs=[5.32712,0.0514449,-2.2325e-05,4.18105e-09,-2.90136e-13,8132.08,9.41312], Tmin=(928.068,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(73.4012,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(CCOJ)"""),
)

species(
    label = 'CCCC1CCO1(600)',
    structure = SMILES('CCCC1CCO1'),
    E0 = (-180.303,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.159,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16742,0.0477469,3.11611e-05,-7.41273e-08,3.31089e-11,-21570,24.0288], Tmin=(100,'K'), Tmax=(912.791,'K')), NASAPolynomial(coeffs=[12.7494,0.0349419,-1.01582e-05,1.59741e-09,-1.0552e-13,-25265.3,-39.4505], Tmin=(912.791,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-180.303,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(444.824,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane)"""),
)

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

species(
    label = '[CH2]C[O](258)',
    structure = SMILES('[CH2]C[O]'),
    E0 = (188.892,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,1398.33],'cm^-1')),
        HinderedRotor(inertia=(0.00547724,'amu*angstrom^2'), symmetry=1, barrier=(7.58298,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.57172,0.0102136,5.90921e-06,-7.99877e-09,2.07081e-12,22733,11.7516], Tmin=(100,'K'), Tmax=(1490.83,'K')), NASAPolynomial(coeffs=[4.74093,0.0150201,-6.91919e-06,1.3118e-09,-8.9825e-14,21501.6,2.68333], Tmin=(1490.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(188.892,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CCOJ) + radical(CJCO)"""),
)

species(
    label = '[CH2]C[CH]CCC(133)',
    structure = SMILES('[CH2]C[CH]CCC'),
    E0 = (207.84,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,219.618,428.64,3500],'cm^-1')),
        HinderedRotor(inertia=(0.0403471,'amu*angstrom^2'), symmetry=1, barrier=(1.30103,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0403471,'amu*angstrom^2'), symmetry=1, barrier=(1.30103,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0403471,'amu*angstrom^2'), symmetry=1, barrier=(1.30103,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0403471,'amu*angstrom^2'), symmetry=1, barrier=(1.30103,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0403471,'amu*angstrom^2'), symmetry=1, barrier=(1.30103,'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=[1.71179,0.0545483,-2.58694e-05,5.45791e-09,-4.38976e-13,25075.2,26.6482], Tmin=(100,'K'), Tmax=(2623.49,'K')), NASAPolynomial(coeffs=[25.9083,0.0202382,-7.72862e-06,1.22324e-09,-7.11917e-14,11490.8,-115.117], Tmin=(2623.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(207.84,'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(RCCJ) + radical(RCCJCC)"""),
)

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

species(
    label = '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 = (68.4714,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (208.209,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (213.766,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (154.478,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (177.104,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (167.237,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (171.436,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (227.463,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (227.463,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (152.35,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (220.769,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (212.512,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (143.752,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (154.153,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (119.349,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (148.177,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (175.372,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (424.512,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (131.872,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (131.872,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (93.4447,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (511.172,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (236.683,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (233.336,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (76.7558,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (493.083,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (450.845,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CCC[CH]CC[O](596)'],
    products = ['C=CCCC(91)', 'CH2O(19)'],
    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)', 'CCC=CCC[O](1467)'],
    products = ['CCC[CH]CC[O](596)'],
    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)', 'CCCC=CC[O](1468)'],
    products = ['CCC[CH]CC[O](596)'],
    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)', 'CCC[CH]CC=O(1469)'],
    products = ['CCC[CH]CC[O](596)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(9.6e+09,'cm^3/(mol*s)'), n=0.935, Ea=(17.4473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2782 used for CO-CsH_O;HJ
Exact match found for rate rule [CO-CsH_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H5(32)', 'C=CCC[O](1344)'],
    products = ['CCC[CH]CC[O](596)'],
    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 = ['[CH2][O](221)', 'C=CCCC(91)'],
    products = ['CCC[CH]CC[O](596)'],
    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]CCC(94)', 'CH2O(19)'],
    products = ['CCC[CH]CC[O](596)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(225.36,'m^3/(mol*s)'), n=0.996465, Ea=(58.8821,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO-HH_O;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['CC[CH]CCC[O](1470)'],
    products = ['CCC[CH]CC[O](596)'],
    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 = ['CCC[CH]CC[O](596)'],
    products = ['CCCC[CH]C[O](330)'],
    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 = ['CCC[CH]C[CH]O(1471)'],
    products = ['CCC[CH]CC[O](596)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(4500,'s^-1'), n=2.62, Ea=(129.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 322 used for R2H_S;C_rad_out_H/NonDeC;O_H_out
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['CCC[CH]CC[O](596)'],
    products = ['C[CH]CCCC[O](1472)'],
    transitionState = 'TS11',
    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 = ['CCC[CH]CC[O](596)'],
    products = ['CCCCC[CH][O](1473)'],
    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 = ['CCC[CH]CC[O](596)'],
    products = ['CCC[CH][CH]CO(1474)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(223829,'s^-1'), n=2.27675, Ea=(75.2806,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;O_rad_out;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]CCCCC[O](1475)'],
    products = ['CCC[CH]CC[O](596)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(754000,'s^-1'), n=1.63, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 110 used for R4H_SSS;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['CCC[CH]CC[O](596)'],
    products = ['CC[CH][CH]CCO(1476)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.19599e+09,'s^-1'), n=0.63, Ea=(50.8774,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5HJ_3;O_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['CCC[CH]CC[O](596)'],
    products = ['C[CH]C[CH]CCO(1477)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(3.12e+09,'s^-1'), n=0, Ea=(79.7052,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6Hall;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R6HJ_3;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['CCC[CH]CC[O](596)'],
    products = ['[CH2]CC[CH]CCO(1478)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(5.85e+08,'s^-1'), n=0, Ea=(106.901,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R7Hall;O_rad_out;Cs_H_out_2H] for rate rule [R7HJ_3;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2][O](221)', '[CH2][CH]CCC(94)'],
    products = ['CCC[CH]CC[O](596)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(7.35017e+06,'m^3/(mol*s)'), n=0.0284742, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction19',
    reactants = ['CCC[CH]CC[O](596)'],
    products = ['CCCC=CCO(1479)'],
    transitionState = 'TS19',
    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 = 'reaction20',
    reactants = ['CCC[CH]CC[O](596)'],
    products = ['CCCCCC=O(1480)'],
    transitionState = 'TS20',
    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 = 'reaction21',
    reactants = ['CCC[CH]CC[O](596)'],
    products = ['CCC=CCCO(1481)'],
    transitionState = 'TS21',
    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 = 'reaction22',
    reactants = ['CH2(S)(24)', 'CC[CH]CC[O](590)'],
    products = ['CCC[CH]CC[O](596)'],
    transitionState = 'TS22',
    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 = 'reaction23',
    reactants = ['[CH2]C(CC)CC[O](1482)'],
    products = ['CCC[CH]CC[O](596)'],
    transitionState = 'TS23',
    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 = 'reaction22',
    reactants = ['[CH2]C(C[O])CCC(597)'],
    products = ['CCC[CH]CC[O](596)'],
    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 = 'reaction25',
    reactants = ['CCC[CH]CC[O](596)'],
    products = ['CCCC1CCO1(600)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Opri_rad]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH]CCC(90)', '[CH2]C[O](258)'],
    products = ['CCC[CH]CC[O](596)'],
    transitionState = 'TS26',
    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 = 'reaction27',
    reactants = ['[CH2]C[CH]CCC(133)', 'O(4)'],
    products = ['CCC[CH]CC[O](596)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cs;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '379',
    isomers = [
        'CCC[CH]CC[O](596)',
    ],
    reactants = [
        ('C=CCCC(91)', 'CH2O(19)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '379',
    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,
)

