species(
    label = 'CCC[CH]C(=O)CCO(30918)',
    structure = SMILES('CCCC=C([O])CCO'),
    E0 = (-335.554,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,350,440,435,1725,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1066.67,1333.33,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.640376,0.0968801,-8.09589e-05,3.65232e-08,-6.7682e-12,-40186.6,37.9583], Tmin=(100,'K'), Tmax=(1275.55,'K')), NASAPolynomial(coeffs=[16.7267,0.0424173,-1.69112e-05,3.04784e-09,-2.07091e-13,-44617,-50.0543], Tmin=(1275.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-335.554,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CCCCC(=O)CC[O](28395)',
    structure = SMILES('CCCCC(=O)CC[O]'),
    E0 = (-265.294,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,2750,2800,2850,1350,1500,750,1050,1375,1000,375,552.5,462.5,1710,200,800,1000,1200,1400,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (129.177,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4327.52,'J/mol'), sigma=(7.3161,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=675.95 K, Pc=25.08 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.407955,0.109578,-0.000153031,1.42625e-07,-5.40507e-11,-31761,36.1852], Tmin=(100,'K'), Tmax=(812.71,'K')), NASAPolynomial(coeffs=[2.57205,0.0698003,-3.32686e-05,6.36672e-09,-4.41123e-13,-31416.1,27.5283], Tmin=(812.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-265.294,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CCOJ)"""),
)

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 = 'CCCCC(=O)CC=O(13763)',
    structure = SMILES('CCCCC(=O)CC=O'),
    E0 = (-400.703,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2782.5,750,1395,475,1775,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,375,552.5,462.5,1710,200,800,1200,1600],'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 = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.193188,0.0909358,-8.52366e-05,5.12733e-08,-1.40239e-11,-48062.6,33.443], Tmin=(100,'K'), Tmax=(843.278,'K')), NASAPolynomial(coeffs=[7.09864,0.0581803,-2.69715e-05,5.21053e-09,-3.67875e-13,-49227.3,1.30531], Tmin=(843.278,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-400.703,'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-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-OdCsH)"""),
)

species(
    label = 'CH2O(15)',
    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: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C(=O)CCCC(28404)',
    structure = SMILES('C=C([O])CCCC'),
    E0 = (-140.836,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,318.496,318.506,318.53,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00166199,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.206814,'amu*angstrom^2'), symmetry=1, barrier=(14.8896,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.2068,'amu*angstrom^2'), symmetry=1, barrier=(14.8897,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.206801,'amu*angstrom^2'), symmetry=1, barrier=(14.8894,'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=[0.493565,0.0673092,-3.64475e-05,1.63285e-09,3.70933e-12,-16804,28.7123], Tmin=(100,'K'), Tmax=(1055.96,'K')), NASAPolynomial(coeffs=[14.1679,0.0330108,-1.25861e-05,2.26305e-09,-1.5565e-13,-20667.6,-42.6231], Tmin=(1055.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-140.836,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C2H5(29)',
    structure = SMILES('C[CH2]'),
    E0 = (107.874,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1190.6,1642.82,1642.96,3622.23,3622.39],'cm^-1')),
        HinderedRotor(inertia=(0.866817,'amu*angstrom^2'), symmetry=1, barrier=(19.9298,'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: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]CC(=O)CC[O](30909)',
    structure = SMILES('[CH2]CC(=O)CC[O]'),
    E0 = (-6.14407,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,375,552.5,462.5,1710,3000,3100,440,815,1455,1000,180,180,2000.09,2000.3],'cm^-1')),
        HinderedRotor(inertia=(0.230243,'amu*angstrom^2'), symmetry=1, barrier=(5.29374,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.230164,'amu*angstrom^2'), symmetry=1, barrier=(5.29193,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.230025,'amu*angstrom^2'), symmetry=1, barrier=(5.28873,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.230062,'amu*angstrom^2'), symmetry=1, barrier=(5.28959,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.770483,0.0847024,-0.000142927,1.41855e-07,-5.36574e-11,-635.872,28.1003], Tmin=(100,'K'), Tmax=(849.279,'K')), NASAPolynomial(coeffs=[1.60342,0.0490841,-2.40376e-05,4.58529e-09,-3.14267e-13,365.696,30.9474], Tmin=(849.279,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.14407,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CJCC=O) + radical(CCOJ)"""),
)

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 = 'C=C([O])CC[O](5778)',
    structure = SMILES('C=C([O])CC[O]'),
    E0 = (-27.3979,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,350,440,435,1725,303.078,303.119,2582.63,2582.8],'cm^-1')),
        HinderedRotor(inertia=(0.235193,'amu*angstrom^2'), symmetry=1, barrier=(15.2873,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.234241,'amu*angstrom^2'), symmetry=1, barrier=(15.2844,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.89815,0.0489898,-4.56222e-05,2.59945e-08,-6.48871e-12,-3221.87,22.7548], Tmin=(100,'K'), Tmax=(934.322,'K')), NASAPolynomial(coeffs=[6.71796,0.0283556,-1.24958e-05,2.35821e-09,-1.64353e-13,-4122.53,-0.170614], Tmin=(934.322,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-27.3979,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(CCOJ)"""),
)

species(
    label = 'CC[CH]CC(=O)CC[O](30910)',
    structure = SMILES('CC[CH]CC(=O)CC[O]'),
    E0 = (-65.3916,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,375,552.5,462.5,1710,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,180,180,487.815,1600,1880.92,3200],'cm^-1')),
        HinderedRotor(inertia=(0.139102,'amu*angstrom^2'), symmetry=1, barrier=(3.19823,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.139102,'amu*angstrom^2'), symmetry=1, barrier=(3.19823,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.139102,'amu*angstrom^2'), symmetry=1, barrier=(3.19823,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.139102,'amu*angstrom^2'), symmetry=1, barrier=(3.19823,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.139102,'amu*angstrom^2'), symmetry=1, barrier=(3.19823,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.139102,'amu*angstrom^2'), symmetry=1, barrier=(3.19823,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.224341,0.104486,-0.000144786,1.33536e-07,-5.03193e-11,-7723.92,38.023], Tmin=(100,'K'), Tmax=(809.195,'K')), NASAPolynomial(coeffs=[3.17596,0.0654369,-3.1174e-05,5.96901e-09,-4.13889e-13,-7546.06,26.8376], Tmin=(809.195,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-65.3916,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CCJCC=O) + radical(CCOJ)"""),
)

species(
    label = 'CH3(17)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]CCC(=O)CC[O](30911)',
    structure = SMILES('[CH2]CCC(=O)CC[O]'),
    E0 = (-36.2671,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,375,552.5,462.5,1710,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'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 = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.285282,0.0953969,-0.000148998,1.45513e-07,-5.54698e-11,-4241.44,33.2384], Tmin=(100,'K'), Tmax=(834.562,'K')), NASAPolynomial(coeffs=[1.50853,0.0589763,-2.86144e-05,5.4742e-09,-3.77376e-13,-3381.45,33.9338], Tmin=(834.562,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-36.2671,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(RCCJ) + radical(CCOJ)"""),
)

species(
    label = 'C[CH]CCC(=O)CC[O](30912)',
    structure = SMILES('C[CH]CCC(=O)CC[O]'),
    E0 = (-70.8474,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,375,552.5,462.5,1710,180,180,773.556,1548.32,1600,3200],'cm^-1')),
        HinderedRotor(inertia=(0.146325,'amu*angstrom^2'), symmetry=1, barrier=(3.36429,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.146325,'amu*angstrom^2'), symmetry=1, barrier=(3.36429,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.146325,'amu*angstrom^2'), symmetry=1, barrier=(3.36429,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.146325,'amu*angstrom^2'), symmetry=1, barrier=(3.36429,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.146325,'amu*angstrom^2'), symmetry=1, barrier=(3.36429,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.146325,'amu*angstrom^2'), symmetry=1, barrier=(3.36429,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.222733,0.109954,-0.00017308,1.71895e-07,-6.60014e-11,-8385.45,38.2549], Tmin=(100,'K'), Tmax=(842.869,'K')), NASAPolynomial(coeffs=[-0.462615,0.0715553,-3.43818e-05,6.53852e-09,-4.48742e-13,-6940.59,47.7024], Tmin=(842.869,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-70.8474,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(RCCJC) + radical(CCOJ)"""),
)

species(
    label = 'butyl_1(82)',
    structure = SMILES('[CH2]CCC'),
    E0 = (63.0573,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.0977402,'amu*angstrom^2'), symmetry=1, barrier=(2.24724,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0976865,'amu*angstrom^2'), symmetry=1, barrier=(2.246,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0977534,'amu*angstrom^2'), symmetry=1, barrier=(2.24754,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.1143,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2968.28,'J/mol'), sigma=(5.176,'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=[2.25388,0.0316763,2.89994e-06,-1.98049e-08,8.20503e-12,7652.64,17.2725], Tmin=(100,'K'), Tmax=(1050.57,'K')), NASAPolynomial(coeffs=[7.59591,0.0260842,-1.01719e-05,1.85189e-09,-1.28169e-13,5716.37,-12.6366], Tmin=(1050.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(63.0573,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), label="""butyl_1""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[O]CC[C]=O(941)',
    structure = SMILES('[O]CC[C]=O'),
    E0 = (22.5151,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1855,455,950,180,3016.59],'cm^-1')),
        HinderedRotor(inertia=(0.221223,'amu*angstrom^2'), symmetry=1, barrier=(5.08635,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.220149,'amu*angstrom^2'), symmetry=1, barrier=(5.06165,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (72.0627,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3708.82,'J/mol'), sigma=(6.05458,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=579.31 K, Pc=37.92 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.41993,0.0433598,-7.64215e-05,7.96205e-08,-3.08757e-11,2756.54,19.4443], Tmin=(100,'K'), Tmax=(858.98,'K')), NASAPolynomial(coeffs=[1.07037,0.0286188,-1.39643e-05,2.65096e-09,-1.80803e-13,3764.07,30.265], Tmin=(858.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(22.5151,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(CCOJ)"""),
)

species(
    label = 'CCC[CH]C(=O)CC[O](30913)',
    structure = SMILES('CCCC=C([O])CC[O]'),
    E0 = (-109.849,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,200,800,1000,1200,1400,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.163256,0.0887906,-7.40048e-05,3.59612e-08,-7.65689e-12,-13077.4,35.9456], Tmin=(100,'K'), Tmax=(1074.3,'K')), NASAPolynomial(coeffs=[9.95602,0.0523287,-2.30947e-05,4.36857e-09,-3.04987e-13,-15181.4,-12.0007], Tmin=(1074.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-109.849,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(486.397,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(CCOJ)"""),
)

species(
    label = '[CH2][O](167)',
    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=[3.88409,-0.00363885,3.28543e-05,-4.13611e-08,1.59631e-11,23210.8,7.47983], Tmin=(100,'K'), Tmax=(933.06,'K')), NASAPolynomial(coeffs=[6.69335,0.000289989,8.61416e-07,-1.56351e-10,7.33778e-15,21991.3,-9.6043], Tmin=(933.06,'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: Klippenstein_Glarborg2016 + radical(H3COJ) + radical(CsJOH)"""),
)

species(
    label = '[CH2]C[O](96)',
    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=[3.57171,0.0102136,5.90913e-06,-7.99869e-09,2.07078e-12,22733,11.7517], Tmin=(100,'K'), Tmax=(1490.84,'K')), NASAPolynomial(coeffs=[4.741,0.01502,-6.91914e-06,1.31179e-09,-8.9824e-14,21501.6,2.68291], Tmin=(1490.84,'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: Klippenstein_Glarborg2016 + radical(CJCO) + radical(CCOJ)"""),
)

species(
    label = 'CCCC[C]=O(2388)',
    structure = SMILES('CCCC[C]=O'),
    E0 = (-90.9231,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,1855,455,950,301.503,3786.82],'cm^-1')),
        HinderedRotor(inertia=(0.144354,'amu*angstrom^2'), symmetry=1, barrier=(9.31236,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.144568,'amu*angstrom^2'), symmetry=1, barrier=(9.31535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.267294,'amu*angstrom^2'), symmetry=1, barrier=(17.2386,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.144364,'amu*angstrom^2'), symmetry=1, barrier=(9.3122,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.1244,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.7077,0.053355,-3.72805e-05,1.49242e-08,-2.69409e-12,-10855.6,22.9276], Tmin=(100,'K'), Tmax=(1204.56,'K')), NASAPolynomial(coeffs=[6.95453,0.0359319,-1.55844e-05,2.91653e-09,-2.01974e-13,-12119.6,-3.36187], Tmin=(1204.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-90.9231,'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-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O)"""),
)

species(
    label = 'CCCCC(=O)[CH]C[O](30914)',
    structure = SMILES('CCCCC([O])=CC[O]'),
    E0 = (-104.292,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,200,800,1000,1200,1400,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.287489,0.0870955,-7.25806e-05,3.64448e-08,-8.19212e-12,-12414.4,35.8886], Tmin=(100,'K'), Tmax=(1011.18,'K')), NASAPolynomial(coeffs=[8.51419,0.0545523,-2.43054e-05,4.61696e-09,-3.23097e-13,-14078.1,-3.89188], Tmin=(1011.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-104.292,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(486.397,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(CCOJ)"""),
)

species(
    label = '[CH2]CCCC(=O)CC[O](30915)',
    structure = SMILES('[CH2]CCCC(=O)CC[O]'),
    E0 = (-60.0473,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,375,552.5,462.5,1710,3000,3100,440,815,1455,1000,200,800,1000,1200,1400,1600],'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 = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.393335,0.110582,-0.000164423,1.56022e-07,-5.89037e-11,-7077.37,37.9187], Tmin=(100,'K'), Tmax=(824.819,'K')), NASAPolynomial(coeffs=[2.48701,0.0672923,-3.23737e-05,6.19365e-09,-4.27951e-13,-6555.11,30.6236], Tmin=(824.819,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-60.0473,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(RCCJ) + radical(CCOJ)"""),
)

species(
    label = 'CCCC[C]([O])CC=O(13755)',
    structure = SMILES('CCCC[C]([O])CC=O'),
    E0 = (-63.926,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2782.5,750,1395,475,1775,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,360,370,350,200,800,1066.67,1333.33,1600],'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 = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.381097,0.103867,-0.000120674,8.93882e-08,-2.86485e-11,-7537.69,35.7009], Tmin=(100,'K'), Tmax=(745.149,'K')), NASAPolynomial(coeffs=[8.3368,0.0570617,-2.6441e-05,5.06789e-09,-3.54666e-13,-8836.72,-3.79208], Tmin=(745.149,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-63.926,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CC(C)OJ) + radical(C2CsJOH)"""),
)

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 = 'CCCC(=O)CC[O](2341)',
    structure = SMILES('CCCC(=O)CC[O]'),
    E0 = (-241.513,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2800,2850,1350,1500,750,1050,1375,1000,375,552.5,462.5,1710,200,800,1066.67,1333.33,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (115.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.265673,0.094455,-0.000137838,1.32428e-07,-5.07495e-11,-28924.9,31.5226], Tmin=(100,'K'), Tmax=(823.211,'K')), NASAPolynomial(coeffs=[1.61378,0.0614482,-2.94877e-05,5.64204e-09,-3.90106e-13,-28250.4,30.7258], Tmin=(823.211,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-241.513,'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-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CCOJ)"""),
)

species(
    label = 'CCCCC1([O])CCO1(30916)',
    structure = SMILES('CCCCC1([O])CCO1'),
    E0 = (-184.26,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.166602,0.0750357,-2.36335e-06,-5.43065e-08,2.84093e-11,-21996.1,32.158], Tmin=(100,'K'), Tmax=(926.251,'K')), NASAPolynomial(coeffs=[18.1945,0.038243,-1.16048e-05,1.88141e-09,-1.26272e-13,-27220.6,-64.8583], Tmin=(926.251,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-184.26,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(515.497,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CC(C)(O)OJ)"""),
)

species(
    label = 'CCCCC(=O)C[CH]O(12740)',
    structure = SMILES('CCCCC(=O)C[CH]O'),
    E0 = (-310.701,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,375,552.5,462.5,1710,3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1066.67,1333.33,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.99404,0.120474,-0.000169555,1.46095e-07,-5.116e-11,-37199.1,36.9804], Tmin=(100,'K'), Tmax=(818.214,'K')), NASAPolynomial(coeffs=[7.83966,0.06026,-2.79485e-05,5.2794e-09,-3.62975e-13,-38074.7,-0.381482], Tmin=(818.214,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-310.701,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CCsJOH)"""),
)

species(
    label = 'CCCCC(=O)[CH]CO(30917)',
    structure = SMILES('CCCCC([O])=CCO'),
    E0 = (-329.997,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3010,987.5,1337.5,450,1655,350,440,435,1725,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1066.67,1333.33,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.445885,0.0944443,-7.73166e-05,3.45736e-08,-6.42236e-12,-39526.8,37.643], Tmin=(100,'K'), Tmax=(1261.99,'K')), NASAPolynomial(coeffs=[15.2754,0.0446139,-1.80879e-05,3.285e-09,-2.24067e-13,-43494.8,-41.8614], Tmin=(1261.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-329.997,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CC[CH]CC(=O)CCO(30919)',
    structure = SMILES('CC[CH]CC(=O)CCO'),
    E0 = (-291.097,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,375,552.5,462.5,1710,3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1066.67,1333.33,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.352386,0.0929624,-6.18434e-05,-3.017e-08,5.55339e-11,-34892.1,35.2668], Tmin=(100,'K'), Tmax=(515.049,'K')), NASAPolynomial(coeffs=[7.31062,0.0600708,-2.76414e-05,5.28004e-09,-3.68763e-13,-35889.4,3.59111], Tmin=(515.049,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-291.097,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CCJCC=O)"""),
)

species(
    label = 'C[CH]CCC(=O)CCO(30920)',
    structure = SMILES('C[CH]CCC(=O)CCO'),
    E0 = (-296.553,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,375,552.5,462.5,1710,3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,453.808,797.347,1600,3200],'cm^-1')),
        HinderedRotor(inertia=(0.14941,'amu*angstrom^2'), symmetry=1, barrier=(3.43523,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.14941,'amu*angstrom^2'), symmetry=1, barrier=(3.43523,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.14941,'amu*angstrom^2'), symmetry=1, barrier=(3.43523,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.14941,'amu*angstrom^2'), symmetry=1, barrier=(3.43523,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.14941,'amu*angstrom^2'), symmetry=1, barrier=(3.43523,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.14941,'amu*angstrom^2'), symmetry=1, barrier=(3.43523,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.14941,'amu*angstrom^2'), symmetry=1, barrier=(3.43523,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.547375,0.112226,-0.000158962,1.4419e-07,-5.26549e-11,-35515.1,38.5617], Tmin=(100,'K'), Tmax=(831.1,'K')), NASAPolynomial(coeffs=[4.14432,0.0652875,-3.02854e-05,5.70846e-09,-3.914e-13,-35453.7,21.8559], Tmin=(831.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-296.553,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(RCCJC)"""),
)

species(
    label = '[CH2]CCCC(=O)CCO(30921)',
    structure = SMILES('[CH2]CCCC(=O)CCO'),
    E0 = (-285.752,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,3615,1277.5,1000,3000,3100,440,815,1455,1000,375,552.5,462.5,1710,200,800,1066.67,1333.33,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.818835,0.0872145,-6.71435e-06,-1.97563e-07,2.12133e-10,-34271.8,33.1015], Tmin=(100,'K'), Tmax=(439.396,'K')), NASAPolynomial(coeffs=[7.37371,0.0604874,-2.79402e-05,5.27894e-09,-3.63264e-13,-35165.9,3.24948], Tmin=(439.396,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-285.752,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(RCCJ)"""),
)

species(
    label = 'CCCC[C]1CCOO1(30922)',
    structure = SMILES('CCCC[C]1CCOO1'),
    E0 = (-46.1643,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0658712,0.0776904,-2.3171e-05,-2.23876e-08,1.43123e-11,-5395.35,32.1053], Tmin=(100,'K'), Tmax=(955.01,'K')), NASAPolynomial(coeffs=[14.2794,0.0452485,-1.56327e-05,2.65833e-09,-1.7814e-13,-9395.88,-43.0417], Tmin=(955.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-46.1643,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(515.497,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(12dioxolane) + radical(C2CsJOOC)"""),
)

species(
    label = 'C=C(CC[O])OCCC(30923)',
    structure = SMILES('C=C(CC[O])OCCC'),
    E0 = (-207.847,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,200,800,960,1120,1280,1440,1600],'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 = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.41763,0.0962727,-7.7107e-05,3.30949e-08,-5.93946e-12,-24838.7,35.2642], Tmin=(100,'K'), Tmax=(1289.16,'K')), NASAPolynomial(coeffs=[15.2534,0.0476487,-2.05307e-05,3.8375e-09,-2.65728e-13,-28879.2,-44.3198], Tmin=(1289.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-207.847,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CCOJ)"""),
)

species(
    label = 'CCCC=C(O)CC[O](30924)',
    structure = SMILES('CCCC=C(O)CC[O]'),
    E0 = (-247.654,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3010,987.5,1337.5,450,1655,350,440,435,1725,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1066.67,1333.33,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.46159,0.0959457,-7.80705e-05,3.42618e-08,-6.25676e-12,-29623.7,36.6759], Tmin=(100,'K'), Tmax=(1276.63,'K')), NASAPolynomial(coeffs=[15.5072,0.0459127,-1.92846e-05,3.56395e-09,-2.45397e-13,-33701,-44.2643], Tmin=(1276.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-247.654,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(CCOJ)"""),
)

species(
    label = 'C=C(CCCC)OC[O](28941)',
    structure = SMILES('C=C(CCCC)OC[O]'),
    E0 = (-224.515,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,200,800,960,1120,1280,1440,1600],'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 = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.849826,0.0885618,-3.45873e-05,-2.18122e-08,1.52906e-11,-26812.5,36.0536], Tmin=(100,'K'), Tmax=(1010.26,'K')), NASAPolynomial(coeffs=[22.3722,0.0355593,-1.37109e-05,2.56665e-09,-1.84079e-13,-33491.8,-86.0518], Tmin=(1010.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-224.515,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(OCOJ)"""),
)

species(
    label = 'CCCCC(O)=CC[O](30925)',
    structure = SMILES('CCCCC(O)=CC[O]'),
    E0 = (-242.097,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3010,987.5,1337.5,450,1655,350,440,435,1725,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1066.67,1333.33,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.269159,0.0935291,-7.4476e-05,3.23546e-08,-5.92314e-12,-28963.8,36.3684], Tmin=(100,'K'), Tmax=(1260.92,'K')), NASAPolynomial(coeffs=[14.0397,0.0481374,-2.04778e-05,3.80506e-09,-2.62703e-13,-32572.3,-35.981], Tmin=(1260.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-242.097,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(CCOJ)"""),
)

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=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'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 = '[CH2]CC(=O)CCCC(10636)',
    structure = SMILES('[CH2]CC(=O)CCCC'),
    E0 = (-119.582,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,375,552.5,462.5,1710,200,800,1200,1600],'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 = (113.178,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.641326,0.0851369,-5.3331e-05,-2.59861e-08,4.59297e-11,-14272.5,29.6397], Tmin=(100,'K'), Tmax=(519.583,'K')), NASAPolynomial(coeffs=[6.39467,0.0584112,-2.68884e-05,5.15419e-09,-3.61411e-13,-15107.5,3.36824], Tmin=(519.583,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.582,'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-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CJCC=O)"""),
)

species(
    label = 'CH2CH2OH(43)',
    structure = SMILES('[CH2]CO'),
    E0 = (-40.3814,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.0506754,'amu*angstrom^2'), symmetry=1, barrier=(5.76477,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0503272,'amu*angstrom^2'), symmetry=1, barrier=(5.76259,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (45.0605,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3014.83,'J/mol'), sigma=(4.53,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.20954,0.00912965,2.47462e-05,-3.92946e-08,1.66541e-11,-4915.11,8.30445], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[7.01349,0.0120204,-4.21992e-06,6.70676e-10,-3.97135e-14,-6161.62,-8.62052], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-40.3814,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), label="""CH2CH2OH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CCCC=C=O(2438)',
    structure = SMILES('CCCC=C=O'),
    E0 = (-125.464,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2120,512.5,787.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,267.54,267.979],'cm^-1')),
        HinderedRotor(inertia=(0.00234852,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.202741,'amu*angstrom^2'), symmetry=1, barrier=(10.325,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.203254,'amu*angstrom^2'), symmetry=1, barrier=(10.3247,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.49049,0.0492973,-3.02035e-05,9.19993e-09,-1.13786e-12,-14994.7,22.0839], Tmin=(100,'K'), Tmax=(1833.26,'K')), NASAPolynomial(coeffs=[13.1322,0.0238958,-9.41927e-06,1.64163e-09,-1.07123e-13,-19263.1,-41.1365], Tmin=(1833.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-125.464,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cdd-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-(Cdd-O2d)CsH)"""),
)

species(
    label = 'CCCC=C(O)[CH]CO(31022)',
    structure = SMILES('CCCC=C(O)[CH]CO'),
    E0 = (-356.442,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.69171,0.110155,-9.9177e-05,4.56499e-08,-8.29465e-12,-42652.6,37.4399], Tmin=(100,'K'), Tmax=(1336.85,'K')), NASAPolynomial(coeffs=[24.3745,0.0321619,-1.16651e-05,2.00894e-09,-1.33459e-13,-49621.9,-95.8819], Tmin=(1336.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-356.442,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=CCJCO)"""),
)

species(
    label = 'CCC[C]=C(O)CCO(31023)',
    structure = SMILES('CCC[C]=C(O)CCO'),
    E0 = (-235.517,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,350,440,435,1725,1685,370,3580,3650,1210,1345,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.03468,0.105395,-9.80549e-05,4.85779e-08,-9.71523e-12,-28140.5,38.3467], Tmin=(100,'K'), Tmax=(1201.57,'K')), NASAPolynomial(coeffs=[18.8175,0.0393063,-1.55513e-05,2.80188e-09,-1.90888e-13,-32911.2,-61.0738], Tmin=(1201.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-235.517,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Cds_S)"""),
)

species(
    label = 'CCCC=C(O)C[CH]O(31024)',
    structure = SMILES('CCCC=C(O)C[CH]O'),
    E0 = (-293.061,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3580,3650,1210,1345,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1200,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.31731,0.110075,-0.00010634,5.39899e-08,-1.09456e-11,-35049.9,38.4368], Tmin=(100,'K'), Tmax=(1194.29,'K')), NASAPolynomial(coeffs=[20.6051,0.0366521,-1.41235e-05,2.51395e-09,-1.70335e-13,-40286.3,-71.2189], Tmin=(1194.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-293.061,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(CCsJOH)"""),
)

species(
    label = 'CC[CH]C=C(O)CCO(31025)',
    structure = SMILES('CC[CH]C=C(O)CCO'),
    E0 = (-332.246,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3580,3650,1210,1345,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1200,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.04203,0.0983675,-7.40487e-05,2.34309e-08,-1.16856e-12,-39767.8,36.7937], Tmin=(100,'K'), Tmax=(1066.31,'K')), NASAPolynomial(coeffs=[20.4892,0.0365806,-1.38343e-05,2.47876e-09,-1.70317e-13,-45438.7,-73.5248], Tmin=(1066.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-332.246,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_S)"""),
)

species(
    label = 'C[CH]CC=C(O)CCO(31026)',
    structure = SMILES('C[CH]CC=C(O)CCO'),
    E0 = (-278.913,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3580,3650,1210,1345,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1200,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.71481,0.0999702,-8.91567e-05,4.33808e-08,-8.64988e-12,-33372.6,39.4602], Tmin=(100,'K'), Tmax=(1194.45,'K')), NASAPolynomial(coeffs=[16.4701,0.0424206,-1.68847e-05,3.04273e-09,-2.06999e-13,-37477.9,-46.5001], Tmin=(1194.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-278.913,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(RCCJC)"""),
)

species(
    label = '[CH2]CCC=C(O)CCO(31027)',
    structure = SMILES('[CH2]CCC=C(O)CCO'),
    E0 = (-268.113,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3010,987.5,1337.5,450,1655,3580,3650,1210,1345,900,1100,3000,3100,440,815,1455,1000,350,440,435,1725,200,800,1200,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.21034,0.104373,-9.3385e-05,4.36692e-08,-8.16142e-12,-32050.4,40.293], Tmin=(100,'K'), Tmax=(1290.41,'K')), NASAPolynomial(coeffs=[20.9803,0.035587,-1.3428e-05,2.36138e-09,-1.58653e-13,-37777.5,-72.4221], Tmin=(1290.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-268.113,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + 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 = '[CH2]CC([O])=CCCC(31028)',
    structure = SMILES('[CH2]CC([O])=CCCC'),
    E0 = (29.5195,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (112.17,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.299184,0.0825899,-6.1421e-05,2.38818e-08,-3.76173e-12,3715.1,35.8334], Tmin=(100,'K'), Tmax=(1500.04,'K')), NASAPolynomial(coeffs=[18.0239,0.0337291,-1.2561e-05,2.16671e-09,-1.42603e-13,-1781.94,-59.9948], Tmin=(1500.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(29.5195,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(RCCJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]C=C([O])CCO(31029)',
    structure = SMILES('[CH2]C=C([O])CCO'),
    E0 = (-137.629,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3010,987.5,1337.5,450,1655,3615,1277.5,1000,3000,3100,440,815,1455,1000,350,440,435,1725,337.073,337.12,337.466],'cm^-1')),
        HinderedRotor(inertia=(0.00148178,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00147874,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153528,'amu*angstrom^2'), symmetry=1, barrier=(12.384,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153061,'amu*angstrom^2'), symmetry=1, barrier=(12.3839,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.459144,0.069988,-6.38377e-05,3.04816e-08,-5.78397e-12,-16418.9,29.1377], Tmin=(100,'K'), Tmax=(1278.59,'K')), NASAPolynomial(coeffs=[15.6784,0.0223758,-7.98121e-06,1.35785e-09,-8.95202e-14,-20310.8,-48.0268], Tmin=(1278.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-137.629,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]CC=C([O])CCO(31030)',
    structure = SMILES('[CH2]CC=C([O])CCO'),
    E0 = (-106.528,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3010,987.5,1337.5,450,1655,3615,1277.5,1000,3000,3100,440,815,1455,1000,350,440,435,1725,200,800,1200,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.126333,0.0818446,-7.41264e-05,3.63422e-08,-7.26447e-12,-12670.1,34.7486], Tmin=(100,'K'), Tmax=(1195.21,'K')), NASAPolynomial(coeffs=[14.6191,0.033342,-1.32554e-05,2.38957e-09,-1.62678e-13,-16134.4,-37.7548], Tmin=(1195.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-106.528,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(RCCJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C[CH]CC=C([O])CCO(31031)',
    structure = SMILES('C[CH]CC=C([O])CCO'),
    E0 = (-141.108,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,180,547.197,683.833,1600,3200],'cm^-1')),
        HinderedRotor(inertia=(0.149598,'amu*angstrom^2'), symmetry=1, barrier=(3.43955,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149598,'amu*angstrom^2'), symmetry=1, barrier=(3.43955,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149598,'amu*angstrom^2'), symmetry=1, barrier=(3.43955,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149598,'amu*angstrom^2'), symmetry=1, barrier=(3.43955,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149598,'amu*angstrom^2'), symmetry=1, barrier=(3.43955,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149598,'amu*angstrom^2'), symmetry=1, barrier=(3.43955,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.124382,0.0932414,-8.66213e-05,4.70342e-08,-1.08434e-11,-16825,38.8512], Tmin=(100,'K'), Tmax=(1022.57,'K')), NASAPolynomial(coeffs=[11.4509,0.0479629,-2.02033e-05,3.73331e-09,-2.57256e-13,-19192.3,-17.2511], Tmin=(1022.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-141.108,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(RCCJC)"""),
)

species(
    label = '[CH]=C([O])CCO(5781)',
    structure = SMILES('[CH]=C([O])CCO'),
    E0 = (-6.00687,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3120,650,792.5,1650,3615,1277.5,1000,350,440,435,1725,306.23,307.072],'cm^-1')),
        HinderedRotor(inertia=(0.0940374,'amu*angstrom^2'), symmetry=1, barrier=(6.24197,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0949313,'amu*angstrom^2'), symmetry=1, barrier=(6.23855,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0943912,'amu*angstrom^2'), symmetry=1, barrier=(6.24872,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.21507,0.0583278,-6.14359e-05,3.41576e-08,-7.51945e-12,-619.667,24.7383], Tmin=(100,'K'), Tmax=(1109.87,'K')), NASAPolynomial(coeffs=[12.5143,0.0176051,-6.39873e-06,1.09837e-09,-7.28159e-14,-3127.81,-30.9519], Tmin=(1109.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.00687,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(Cds_P)"""),
)

species(
    label = 'CC[CH]C=C([O])CCO(31032)',
    structure = SMILES('CC[CH]C=C([O])CCO'),
    E0 = (-194.442,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1066.67,1333.33,1600],'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 = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.55162,0.0929104,-7.62228e-05,3.32593e-08,-5.9199e-12,-23216.2,36.5352], Tmin=(100,'K'), Tmax=(1330.49,'K')), NASAPolynomial(coeffs=[17.4188,0.038884,-1.53131e-05,2.7393e-09,-1.85177e-13,-27998.1,-55.2929], Tmin=(1330.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-194.442,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_S) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CH2OH(24)',
    structure = SMILES('[CH2]O'),
    E0 = (-28.7184,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3003.59,4000],'cm^-1')),
        HinderedRotor(inertia=(0.057913,'amu*angstrom^2'), symmetry=1, barrier=(25.9304,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (31.0339,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3467.15,'J/mol'), sigma=(3.69,'angstroms'), dipoleMoment=(1.7,'De'), 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=[4.47834,-0.0013507,2.78485e-05,-3.64869e-08,1.47907e-11,-3500.73,3.30913], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.09314,0.00594761,-2.06497e-06,3.23008e-10,-1.88126e-14,-4034.1,-1.84691], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-28.7184,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""CH2OH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=C([O])[CH]CCC(2856)',
    structure = SMILES('[CH2]C([O])=CCCC'),
    E0 = (5.83526,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,373.018,373.028,373.332],'cm^-1')),
        HinderedRotor(inertia=(0.00121155,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0813913,'amu*angstrom^2'), symmetry=1, barrier=(8.04061,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0814427,'amu*angstrom^2'), symmetry=1, barrier=(8.04097,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0813616,'amu*angstrom^2'), symmetry=1, barrier=(8.04126,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.143,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.525374,0.0678657,-4.37604e-05,7.97548e-09,2.2261e-12,834.377,28.8471], Tmin=(100,'K'), Tmax=(1013.82,'K')), NASAPolynomial(coeffs=[14.3435,0.0294284,-1.06846e-05,1.87219e-09,-1.27258e-13,-2793.92,-42.0832], Tmin=(1013.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.83526,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CCC[CH][C]=O(2434)',
    structure = SMILES('CCC[CH][C]=O'),
    E0 = (76.6064,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,271.669,3565.78],'cm^-1')),
        HinderedRotor(inertia=(0.275741,'amu*angstrom^2'), symmetry=1, barrier=(14.4014,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.275605,'amu*angstrom^2'), symmetry=1, barrier=(14.3937,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0059443,'amu*angstrom^2'), symmetry=1, barrier=(6.12717,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.65358,'amu*angstrom^2'), symmetry=1, barrier=(86.2604,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.4683,0.051738,-3.63543e-05,1.38511e-08,-2.20986e-12,9307.86,23.5481], Tmin=(100,'K'), Tmax=(1439.5,'K')), NASAPolynomial(coeffs=[10.4348,0.0268224,-1.03915e-05,1.82709e-09,-1.21635e-13,6726.41,-22.9765], Tmin=(1439.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(76.6064,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCJCHO) + radical(CCCJ=O)"""),
)

species(
    label = 'CCCC=C([O])[CH]CO(31033)',
    structure = SMILES('CCCC=C([O])[CH]CO'),
    E0 = (-218.638,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1066.67,1333.33,1600],'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 = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.906476,0.101383,-9.05648e-05,4.27075e-08,-8.1373e-12,-26114,36.1136], Tmin=(100,'K'), Tmax=(1256.35,'K')), NASAPolynomial(coeffs=[18.8986,0.0383275,-1.52804e-05,2.75882e-09,-1.87967e-13,-31090.4,-63.9543], Tmin=(1256.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-218.638,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ) + radical(C=CCJCO)"""),
)

species(
    label = 'CCCC=C([O])C[CH]O(31034)',
    structure = SMILES('CCCC=C([O])C[CH]O'),
    E0 = (-155.256,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1066.67,1333.33,1600],'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 = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.676424,0.102814,-0.000102201,5.58696e-08,-1.24903e-11,-18504.6,37.6423], Tmin=(100,'K'), Tmax=(1073.22,'K')), NASAPolynomial(coeffs=[15.6027,0.0421397,-1.73993e-05,3.19244e-09,-2.19465e-13,-21998.8,-42.0456], Tmin=(1073.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-155.256,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(CCsJOH) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]CCC=C([O])CCO(31035)',
    structure = SMILES('[CH2]CCC=C([O])CCO'),
    E0 = (-130.308,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,350,440,435,1725,3615,1277.5,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,200,800,1066.67,1333.33,1600],'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 = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.475659,0.0961101,-8.62031e-05,4.21803e-08,-8.48672e-12,-15509.4,39.1546], Tmin=(100,'K'), Tmax=(1180.71,'K')), NASAPolynomial(coeffs=[15.6046,0.0416336,-1.69952e-05,3.10342e-09,-2.12726e-13,-19306.6,-41.0948], Tmin=(1180.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-130.308,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(RCCJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CCC[C]=C([O])CCO(31036)',
    structure = SMILES('CCC[C]=C([O])CCO'),
    E0 = (-97.7126,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,350,440,435,1725,1685,370,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1066.67,1333.33,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.407098,0.0982663,-9.42877e-05,5.08367e-08,-1.13879e-11,-11594.5,37.6017], Tmin=(100,'K'), Tmax=(1061.77,'K')), NASAPolynomial(coeffs=[13.7606,0.0448934,-1.88875e-05,3.49517e-09,-2.4128e-13,-14603.1,-31.5988], Tmin=(1061.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-97.7126,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Cds_S) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CCCC1O[C]1CCO(31037)',
    structure = SMILES('CCCC1O[C]1CCO'),
    E0 = (-190.917,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.782124,0.101249,-9.62114e-05,5.36261e-08,-1.22838e-11,-22786.5,35.6768], Tmin=(100,'K'), Tmax=(1053.75,'K')), NASAPolynomial(coeffs=[14.1632,0.0445159,-1.54514e-05,2.53149e-09,-1.61455e-13,-25936.2,-37.2079], Tmin=(1053.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-190.917,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(C2CsJO)"""),
)

species(
    label = 'H2O(7)',
    structure = SMILES('O'),
    E0 = (-251.721,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1591.57,3573.8,3573.81],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (18.0153,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(6727.26,'J/mol'), sigma=(2.641,'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=[3.99882,-0.000554831,2.76774e-06,-1.55665e-09,3.0233e-13,-30274.6,-0.0308942], Tmin=(100,'K'), Tmax=(1281.44,'K')), NASAPolynomial(coeffs=[3.1956,0.0019524,-1.67118e-07,-2.97938e-11,4.45139e-15,-30068.7,4.04335], Tmin=(1281.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-251.721,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""H2O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C=CC([O])=CCCC(31038)',
    structure = SMILES('C=CC([O])=CCCC'),
    E0 = (-64.6182,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,321.622,321.965,322.082,322.096],'cm^-1')),
        HinderedRotor(inertia=(0.161087,'amu*angstrom^2'), symmetry=1, barrier=(11.8787,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161439,'amu*angstrom^2'), symmetry=1, barrier=(11.873,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161286,'amu*angstrom^2'), symmetry=1, barrier=(11.8736,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161323,'amu*angstrom^2'), symmetry=1, barrier=(11.8732,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (111.162,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.134399,0.0802797,-5.35226e-05,1.05241e-08,2.36448e-12,-7613.66,30.5412], Tmin=(100,'K'), Tmax=(1023.82,'K')), NASAPolynomial(coeffs=[17.1616,0.0322922,-1.1913e-05,2.11596e-09,-1.45249e-13,-12181.8,-58.3224], Tmin=(1023.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-64.6182,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C2H4(21)',
    structure = SMILES('C=C'),
    E0 = (42.0619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2334.71,'J/mol'), sigma=(3.971,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(42.0619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), label="""C2H4""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CCCC=C([O])O(31039)',
    structure = SMILES('CCC[CH]C(=O)O'),
    E0 = (-316.668,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,960,1120,1280,1440,1600],'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 = (101.124,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.26541,0.057894,-3.49308e-05,1.02625e-08,-1.22944e-12,-37986.8,27.5021], Tmin=(100,'K'), Tmax=(1844.47,'K')), NASAPolynomial(coeffs=[13.6958,0.0309369,-1.30079e-05,2.33866e-09,-1.5543e-13,-42572.2,-40.0768], Tmin=(1844.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-316.668,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CCJCO)"""),
)

species(
    label = 'CCC=C([O])CCO(31040)',
    structure = SMILES('CCC=C([O])CCO'),
    E0 = (-311.774,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,350,440,435,1725,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'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),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (115.15,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.053819,0.0827706,-6.93225e-05,3.11351e-08,-5.69648e-12,-37346.6,33.6097], Tmin=(100,'K'), Tmax=(1299.83,'K')), NASAPolynomial(coeffs=[15.7592,0.0341091,-1.31674e-05,2.33402e-09,-1.57106e-13,-41457.4,-46.8257], Tmin=(1299.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-311.774,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]CC(=CCCC)OO(31041)',
    structure = SMILES('[CH2]CC(=CCCC)OO'),
    E0 = (16.2095,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,200,800,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.145629,0.0926021,-7.17409e-05,2.99243e-08,-5.29406e-12,2097.26,37.8051], Tmin=(100,'K'), Tmax=(1287.88,'K')), NASAPolynomial(coeffs=[13.6281,0.0498225,-2.1915e-05,4.13206e-09,-2.87314e-13,-1450.51,-32.1298], Tmin=(1287.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(16.2095,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(RCCJ)"""),
)

species(
    label = 'CCCC=[C]CCO(31042)',
    structure = SMILES('CCCC=[C]CCO'),
    E0 = (-20.9588,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3010,987.5,1337.5,450,1655,1685,370,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (113.178,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.325007,0.0824784,-6.0965e-05,2.49706e-08,-4.42011e-12,-2390.13,33.4059], Tmin=(100,'K'), Tmax=(1270.9,'K')), NASAPolynomial(coeffs=[11.1624,0.0483686,-2.0706e-05,3.8521e-09,-2.65822e-13,-5144.77,-21.4765], Tmin=(1270.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-20.9588,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S)"""),
)

species(
    label = 'CCC=CC(=O)CCO(31043)',
    structure = SMILES('CCC=CC(=O)CCO'),
    E0 = (-370.409,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2995,3025,975,1000,1300,1375,400,500,1630,1680,375,552.5,462.5,1710,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'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 = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.803212,0.0828481,-3.93436e-05,-5.82051e-08,7.24065e-11,-44447.4,31.8268], Tmin=(100,'K'), Tmax=(486.736,'K')), NASAPolynomial(coeffs=[5.6957,0.0610891,-2.91385e-05,5.68388e-09,-4.02713e-13,-45142.2,9.50139], Tmin=(486.736,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-370.409,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H)"""),
)

species(
    label = 'C=CC(=O)CCO(31044)',
    structure = SMILES('C=CC(=O)CCO'),
    E0 = (-311.738,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3615,1277.5,1000,375,552.5,462.5,1710,219.454,219.456,4000],'cm^-1')),
        HinderedRotor(inertia=(0.178731,'amu*angstrom^2'), symmetry=1, barrier=(6.10834,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.178735,'amu*angstrom^2'), symmetry=1, barrier=(6.10834,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.178739,'amu*angstrom^2'), symmetry=1, barrier=(6.10832,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.833939,'amu*angstrom^2'), symmetry=1, barrier=(28.5012,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.09171,0.0708189,-9.36808e-05,8.37748e-08,-3.16259e-11,-37395.3,25.8807], Tmin=(100,'K'), Tmax=(770.886,'K')), NASAPolynomial(coeffs=[4.38251,0.0436567,-2.1201e-05,4.1202e-09,-2.89161e-13,-37603,12.8048], Tmin=(770.886,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-311.738,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]C(CC)C(=O)CCO(31045)',
    structure = SMILES('[CH2]C(CC)C(=O)CCO'),
    E0 = (-286.249,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,375,552.5,462.5,1710,200,800,1200,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.01774,0.11986,-0.000164423,1.37795e-07,-4.73338e-11,-34256.2,37.7307], Tmin=(100,'K'), Tmax=(809.547,'K')), NASAPolynomial(coeffs=[8.86581,0.0583051,-2.68008e-05,5.05375e-09,-3.47626e-13,-35439.6,-5.28912], Tmin=(809.547,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-286.249,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(CJC(C)C=O)"""),
)

species(
    label = 'CCCC([C]=O)CCO(31046)',
    structure = SMILES('CCCC([C]=O)CCO'),
    E0 = (-305.344,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2800,2850,1350,1500,750,1050,1375,1000,1855,455,950,3615,1277.5,1000,1380,1390,370,380,2900,435,200,800,1200,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.150633,0.0959304,-8.52538e-05,4.42509e-08,-9.94447e-12,-36578.8,37.0033], Tmin=(100,'K'), Tmax=(1032.27,'K')), NASAPolynomial(coeffs=[10.7843,0.0535572,-2.36797e-05,4.48386e-09,-3.13311e-13,-38836.3,-16.0986], Tmin=(1032.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-305.344,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CC(C)CJ=O)"""),
)

species(
    label = 'C=C([CH]CCC)OCO(31047)',
    structure = SMILES('[CH2]C(=CCCC)OCO'),
    E0 = (-305.242,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (129.177,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.32205,0.0914035,-1.57456e-05,-6.6451e-08,3.84036e-11,-36496.8,37.5227], Tmin=(100,'K'), Tmax=(929.448,'K')), NASAPolynomial(coeffs=[31.0733,0.0177004,-2.85297e-06,3.71071e-10,-3.09822e-14,-45357.2,-131.665], Tmin=(929.448,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-305.242,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-OsOsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH]CCC(133)',
    structure = SMILES('[CH]CCC'),
    E0 = (304.191,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,307.876,307.925,308.027,2853.43],'cm^-1')),
        HinderedRotor(inertia=(0.00177487,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0887873,'amu*angstrom^2'), symmetry=1, barrier=(5.97766,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00177824,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'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 = 'O=[C]CCO(741)',
    structure = SMILES('O=[C]CCO'),
    E0 = (-203.19,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3615,1277.5,1000,1855,455,950,180],'cm^-1')),
        HinderedRotor(inertia=(0.211154,'amu*angstrom^2'), symmetry=1, barrier=(4.85484,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.211155,'amu*angstrom^2'), symmetry=1, barrier=(4.85487,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.211314,'amu*angstrom^2'), symmetry=1, barrier=(4.85853,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (73.0706,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.08636,0.0457429,-6.27231e-05,5.24941e-08,-1.77866e-11,-24372.7,19.7827], Tmin=(100,'K'), Tmax=(841.751,'K')), NASAPolynomial(coeffs=[5.71006,0.0222929,-9.83332e-06,1.81254e-09,-1.22756e-13,-24762.1,4.23573], Tmin=(841.751,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-203.19,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(CCCJ=O)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43376e-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 = (-171.464,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-232.322,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (101.73,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (59.6642,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (146.401,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (100.006,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (140.945,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (85.5724,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (104.905,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (52.0674,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (97.9686,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (110.462,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (151.745,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (147.866,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (178.349,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-143.251,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-181.415,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-123.317,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-239.562,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-185.588,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-158.393,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-124.293,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (-46.1643,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (51.1429,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (-104.54,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (34.4741,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (-98.9835,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (123.423,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (-111.662,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (-168.613,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (-85.172,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (-197.527,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (-78.9053,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (-209.947,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (-219.616,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (-187.362,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (57.8914,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (101.943,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (-29.7554,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (29.7456,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (70.6841,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (81.0552,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (23.1143,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (-22.8832,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (36.225,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (-1.08171,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (56.5357,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS48',
    E0 = (81.4841,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS49',
    E0 = (114.538,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS50',
    E0 = (-104.338,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS51',
    E0 = (-97.5166,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS52',
    E0 = (54.6749,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS53',
    E0 = (108.088,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS54',
    E0 = (132.525,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS55',
    E0 = (222.046,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS56',
    E0 = (-158.617,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS57',
    E0 = (-193.493,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS58',
    E0 = (-165.995,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS59',
    E0 = (-168.941,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS60',
    E0 = (-185.649,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS61',
    E0 = (-204.583,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS62',
    E0 = (-263.966,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS63',
    E0 = (-126.313,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS64',
    E0 = (-162.362,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS65',
    E0 = (8.55796,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS66',
    E0 = (101.001,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['H(3)', 'CCCCC(=O)CC=O(13763)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS1',
    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 = 'reaction2',
    reactants = ['CH2O(15)', '[CH2]C(=O)CCCC(28404)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(54.3214,'cm^3/(mol*s)','*|/',1.1507), n=3.00879, Ea=(27.5684,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 2 used for CO-HH_O;CsJ-COHH
Exact match found for rate rule [CO-HH_O;CsJ-COHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['C2H5(29)', '[CH2]CC(=O)CC[O](30909)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(8.73e+14,'cm^3/(mol*s)'), n=-0.699, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs
Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction4',
    reactants = ['npropyl(83)', 'C=C([O])CC[O](5778)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.33778e+08,'m^3/(mol*s)'), n=-0.3495, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_pri_rad] for rate rule [C_rad/H2/Cs;C_rad/H2/CO]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', 'CC[CH]CC(=O)CC[O](30910)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH3(17)', '[CH2]CCC(=O)CC[O](30911)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(1.23e+15,'cm^3/(mol*s)'), n=-0.562, Ea=(0.085772,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""From training reaction 10 used for C_methyl;C_rad/H2/Cs
Exact match found for rate rule [C_methyl;C_rad/H2/Cs]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction7',
    reactants = ['H(3)', 'C[CH]CCC(=O)CC[O](30912)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction8',
    reactants = ['butyl_1(82)', '[O]CC[C]=O(941)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(3.12e+14,'cm^3/(mol*s)','*|/',3), n=-0.5, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 79 used for C_rad/H2/Cs;CO_rad/NonDe
Exact match found for rate rule [C_rad/H2/Cs;CO_rad/NonDe]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction9',
    reactants = ['H(3)', 'CCC[CH]C(=O)CC[O](30913)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.59671e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H/OneDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2][O](167)', '[CH2]C(=O)CCCC(28404)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(4.68901e+06,'m^3/(mol*s)'), n=0.124131, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Y_rad] for rate rule [C_rad/H2/CO;Y_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -1.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C[O](96)', 'CCCC[C]=O(2388)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(3.12e+14,'cm^3/(mol*s)','*|/',3), n=-0.5, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 79 used for C_rad/H2/Cs;CO_rad/NonDe
Exact match found for rate rule [CO_rad/NonDe;C_rad/H2/Cs]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction12',
    reactants = ['H(3)', 'CCCCC(=O)[CH]C[O](30914)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.59671e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H/OneDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction13',
    reactants = ['H(3)', '[CH2]CCCC(=O)CC[O](30915)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(3.48677e-12,'cm^3/(molecule*s)'), n=0.6, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 18 used for C_rad/H2/Cs;H_rad
Exact match found for rate rule [C_rad/H2/Cs;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -3.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction14',
    reactants = ['H(3)', 'CCCC[C]([O])CC=O(13755)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction15',
    reactants = ['CH2(S)(23)', 'CCCC(=O)CC[O](2341)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS15',
    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 = 'reaction16',
    reactants = ['CCCCC(=O)CC[O](28395)'],
    products = ['CCCCC1([O])CCO1(30916)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(2.724e+10,'s^-1'), n=0.478, Ea=(122.043,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_O] for rate rule [R5_SS_CO;carbonylbond_intra_Nd;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction17',
    reactants = ['CCCCC(=O)C[CH]O(12740)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS17',
    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 = 'reaction18',
    reactants = ['CCCCC(=O)CC[O](28395)'],
    products = ['CCCCC(=O)[CH]CO(30917)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(2.07519e+07,'s^-1'), n=1.60667, Ea=(141.977,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;Cs_H_out_H/OneDe] + [R3H_SS_Cs;Y_rad_out;Cs_H_out_H/OneDe] for rate rule [R3H_SS_Cs;O_rad_out;Cs_H_out_H/CO]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['CCCCC(=O)CC[O](28395)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(8e+10,'s^-1'), n=0, Ea=(25.7316,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(1000,'K'), comment="""Estimated using template [R5H_CCC;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5H_CC(O2d)CC;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 = 'reaction20',
    reactants = ['CCCCC(=O)CC[O](28395)'],
    products = ['CC[CH]CC(=O)CCO(30919)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(3.12e+09,'s^-1'), n=0, Ea=(79.7052,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6H_SSSSS;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R6H_SSSSS;O_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['CCCCC(=O)CC[O](28395)'],
    products = ['C[CH]CCC(=O)CCO(30920)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(3.9e+08,'s^-1'), n=0, Ea=(106.901,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 144 used for R7H;O_rad_out;Cs_H_out_H/NonDeC
Exact match found for rate rule [R7H;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction22',
    reactants = ['CCCCC(=O)CC[O](28395)'],
    products = ['[CH2]CCCC(=O)CCO(30921)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(6.81e+06,'s^-1'), n=1.5, Ea=(141.001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R8H;Y_rad_out;Cs_H_out] for rate rule [R8H;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction23',
    reactants = ['CCCCC(=O)CC[O](28395)'],
    products = ['CCCC[C]1CCOO1(30922)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(2.81184e+09,'s^-1'), n=0.551229, Ea=(219.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra] for rate rule [R5_SS_CO;carbonyl_intra_Nd;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic
Ea raised from 215.4 to 219.1 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction24',
    reactants = ['C=C(CC[O])OCCC(30923)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(37989.5,'s^-1'), n=2.515, Ea=(258.99,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_C] + [R_ROR;R1_doublebond_CH2;R2_doublebond_CsC;R_O] for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond_CsC;R_O_C]
Euclidian distance = 2.0
family: ketoenol"""),
)

reaction(
    label = 'reaction25',
    reactants = ['CCCC=C(O)CC[O](30924)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(4235.27,'s^-1'), n=2.8, Ea=(143.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_CsC;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_CsC;R_O_H]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction26',
    reactants = ['C=C(CCCC)OC[O](28941)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(37989.5,'s^-1'), n=2.515, Ea=(258.99,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_C] + [R_ROR;R1_doublebond_CH2;R2_doublebond_CsC;R_O] for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond_CsC;R_O_C]
Euclidian distance = 2.0
family: ketoenol"""),
)

reaction(
    label = 'reaction27',
    reactants = ['CCCCC(O)=CC[O](30925)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(4235.27,'s^-1'), n=2.8, Ea=(143.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_CsC;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_CsC;R_O_H]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction28',
    reactants = ['O(4)', '[CH2]CC(=O)CCCC(10636)'],
    products = ['CCCCC(=O)CC[O](28395)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cs;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction29',
    reactants = ['CH2CH2OH(43)', 'CCCC=C=O(2438)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(54.1828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CsJ] for rate rule [Ck_O;CsJ-CsHH]
Euclidian distance = 1.41421356237
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction30',
    reactants = ['CCC[CH]C(=O)CCO(30918)'],
    products = ['CCCC=C(O)[CH]CO(31022)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(7.73858e+08,'s^-1'), n=1.26433, Ea=(166.942,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;Cs_H_out_H/NonDeC] + [R3H_SS_2Cd;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R3H_SS_2Cd;O_rad_out;Cs_H_out_H/(NonDeC/O)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['CCC[C]=C(O)CCO(31023)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(4.96975e+09,'s^-1'), n=0.933333, Ea=(150.345,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_Cs;XH_out] for rate rule [R3H_DS;Cd_rad_out_Cs;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['CCCC=C(O)C[CH]O(31024)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(52776.3,'s^-1'), n=1.94333, Ea=(95.5347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;C_rad_out_1H;O_H_out] + [R4H_SSS;C_rad_out_H/NonDeO;XH_out] + [R4H_SS(Cd)S;C_rad_out_1H;XH_out] for rate rule [R4H_SS(Cd)S;C_rad_out_H/NonDeO;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['CC[CH]C=C(O)CCO(31025)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(8.72353e+10,'s^-1'), n=0.11, Ea=(253.341,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SDS;C_rad_out_H/NonDeC;XH_out] for rate rule [R4H_SDS;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction34',
    reactants = ['CCCC=C(O)CC[O](30924)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(22219.5,'s^-1'), n=1.84103, Ea=(37.7069,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5H_CCC;O_rad_out;XH_out] + [R5H_CCC(Cd);Y_rad_out;XH_out] for rate rule [R5H_CCC(Cd);O_rad_out;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction35',
    reactants = ['C[CH]CC=C(O)CCO(31026)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(148.499,'s^-1'), n=2.47528, Ea=(59.2966,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5H;C_rad_out_H/NonDeC;XH_out] + [R5H_SSMS;C_rad_out_single;XH_out] for rate rule [R5H_SSMS;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction36',
    reactants = ['[CH2]CCC=C(O)CCO(31027)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(12584.6,'s^-1'), n=1.925, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_RSSMS;C_rad_out_2H;XH_out] for rate rule [R6H_RSSMS;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction37',
    reactants = ['OH(5)', '[CH2]CC([O])=CCCC(31028)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(7.7e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(400,'K'), comment="""From training reaction 80 used for C_rad/H2/Cs;O_pri_rad
Exact match found for rate rule [O_pri_rad;C_rad/H2/Cs]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction38',
    reactants = ['H(3)', 'CCC[CH]C(=O)CC[O](30913)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(5.21063e+06,'m^3/(mol*s)'), n=0.156446, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction39',
    reactants = ['C2H5(29)', '[CH2]C=C([O])CCO(31029)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 126 used for C_rad/H2/Cd;C_rad/H2/Cs
Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cs]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction40',
    reactants = ['CH3(17)', '[CH2]CC=C([O])CCO(31030)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(1.23e+15,'cm^3/(mol*s)'), n=-0.562, Ea=(0.085772,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""From training reaction 10 used for C_methyl;C_rad/H2/Cs
Exact match found for rate rule [C_rad/H2/Cs;C_methyl]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction41',
    reactants = ['H(3)', 'C[CH]CC=C([O])CCO(31031)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction42',
    reactants = ['npropyl(83)', '[CH]=C([O])CCO(5781)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(1.83556e+08,'m^3/(mol*s)'), n=-0.424942, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_rad;C_pri_rad] for rate rule [Cd_rad;C_rad/H2/Cs]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction43',
    reactants = ['H(3)', 'CC[CH]C=C([O])CCO(31032)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(2.71464e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad
Exact match found for rate rule [C_rad/H/CdCs;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction44',
    reactants = ['CH2OH(24)', 'C=C([O])[CH]CCC(2856)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(1.44603e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C_rad/H2/Cd] for rate rule [C_rad/H2/O;C_rad/H2/Cd]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction45',
    reactants = ['CH2CH2OH(43)', 'CCC[CH][C]=O(2434)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(5.25602e+06,'m^3/(mol*s)'), n=0.135617, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cs;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction46',
    reactants = ['H(3)', 'CCCC=C([O])[CH]CO(31033)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(2.71464e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad
Exact match found for rate rule [C_rad/H/CdCs;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction47',
    reactants = ['H(3)', 'CCCC=C([O])C[CH]O(31034)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(4.18e+12,'cm^3/(mol*s)'), n=-0.085, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/CsO;Y_rad] for rate rule [C_rad/H/CsO;H_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -2.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction48',
    reactants = ['H(3)', '[CH2]CCC=C([O])CCO(31035)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS48',
    kinetics = Arrhenius(A=(3.48677e-12,'cm^3/(molecule*s)'), n=0.6, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 18 used for C_rad/H2/Cs;H_rad
Exact match found for rate rule [C_rad/H2/Cs;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -3.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction49',
    reactants = ['H(3)', 'CCC[C]=C([O])CCO(31036)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS49',
    kinetics = Arrhenius(A=(5.78711e+07,'m^3/(mol*s)'), n=0.0433333, Ea=(0.458029,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction50',
    reactants = ['CCC[CH]C(=O)CCO(30918)'],
    products = ['CCCC1O[C]1CCO(31037)'],
    transitionState = 'TS50',
    kinetics = Arrhenius(A=(3.473e+12,'s^-1'), n=0.247, Ea=(231.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_secNd;radadd_intra] for rate rule [R3_D;doublebond_intra_secNd_HNd;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction51',
    reactants = ['H2O(7)', 'C=CC([O])=CCCC(31038)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS51',
    kinetics = Arrhenius(A=(5.48e-05,'cm^3/(mol*s)'), n=4.73, Ea=(218.823,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 18 used for Cd/H/De_Cd/H2;H_OH
Exact match found for rate rule [Cd/H/De_Cd/H2;H_OH]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,3_Insertion_ROR"""),
)

reaction(
    label = 'reaction52',
    reactants = ['C2H4(21)', 'CCCC=C([O])O(31039)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS52',
    kinetics = Arrhenius(A=(3.58e-05,'cm^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Cd/unsub_Cd/unsub;R_OH]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,3_Insertion_ROR"""),
)

reaction(
    label = 'reaction53',
    reactants = ['CH2(S)(23)', 'CCC=C([O])CCO(31040)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS53',
    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 = 'reaction54',
    reactants = ['[CH2]CC(=CCCC)OO(31041)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS54',
    kinetics = Arrhenius(A=(4.47e+10,'s^-1'), n=0, Ea=(116.315,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 3 used for R3OOH_SS;C_rad_out_2H
Exact match found for rate rule [R3OOH_SS;C_rad_out_2H]
Euclidian distance = 0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction55',
    reactants = ['O(4)', 'CCCC=[C]CCO(31042)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS55',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction56',
    reactants = ['H(3)', 'CCC=CC(=O)CCO(31043)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS56',
    kinetics = Arrhenius(A=(4.81571,'m^3/(mol*s)'), n=1.94461, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-OneDeH;HJ] for rate rule [Cds-CsH_Cds-COH;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond
Ea raised from -2.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction57',
    reactants = ['C2H5(29)', 'C=CC(=O)CCO(31044)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS57',
    kinetics = Arrhenius(A=(0.00120474,'m^3/(mol*s)'), n=2.53593, Ea=(10.3709,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-OneDeH;CsJ-CsHH] for rate rule [Cds-HH_Cds-COH;CsJ-CsHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction58',
    reactants = ['CC[CH]CC(=O)CCO(30919)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS58',
    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 template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/CO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction59',
    reactants = ['C[CH]CCC(=O)CCO(30920)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS59',
    kinetics = Arrhenius(A=(6.82e+09,'s^-1'), n=0.73, Ea=(127.612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/CO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction60',
    reactants = ['CCCCC(=O)[CH]CO(30917)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS60',
    kinetics = Arrhenius(A=(734000,'s^-1'), n=2.24, Ea=(144.348,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction61',
    reactants = ['[CH2]CCCC(=O)CCO(30921)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS61',
    kinetics = Arrhenius(A=(46663.9,'s^-1'), n=1.985, Ea=(81.1696,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_2H;Cs_H_out_H/OneDe] for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_H/CO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction62',
    reactants = ['CCCCC(=O)C[CH]O(12740)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS62',
    kinetics = Arrhenius(A=(0.00228,'s^-1'), n=3.95, Ea=(46.7353,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_1H;Cs_H_out_H/NonDeC] for rate rule [R4H_SSS;C_rad_out_H/NonDeO;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction63',
    reactants = ['[CH2]C(CC)C(=O)CCO(31045)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS63',
    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 = 'reaction64',
    reactants = ['CCCC([C]=O)CCO(31046)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS64',
    kinetics = Arrhenius(A=(1.29612e+11,'s^-1'), n=0.58375, Ea=(142.981,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HC)CJ;CJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction65',
    reactants = ['C=C([CH]CCC)OCO(31047)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS65',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction66',
    reactants = ['[CH]CCC(133)', 'O=[C]CCO(741)'],
    products = ['CCC[CH]C(=O)CCO(30918)'],
    transitionState = 'TS66',
    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 [CO_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '4752',
    isomers = [
        'CCC[CH]C(=O)CCO(30918)',
        'CCCCC(=O)CC[O](28395)',
    ],
    reactants = [
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4752',
    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,
)

