species(
    label = '[CH2]C(C)C([O])CCC=O(18449)',
    structure = SMILES('[CH2]C(C)C([O])CCC=O'),
    E0 = (-41.1658,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.108722,0.0933273,-8.27742e-05,4.27248e-08,-9.45923e-12,-4805.62,36.7948], Tmin=(100,'K'), Tmax=(1053.85,'K')), NASAPolynomial(coeffs=[11.2136,0.0503511,-2.16025e-05,4.02662e-09,-2.78815e-13,-7191.97,-18.4225], Tmin=(1053.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-41.1658,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(Isobutyl) + radical(CC(C)OJ)"""),
)

species(
    label = 'C3H6(72)',
    structure = SMILES('C=CC'),
    E0 = (5.9763,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.497558,'amu*angstrom^2'), symmetry=1, barrier=(11.4398,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'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=[3.31912,0.00817959,3.34736e-05,-4.36194e-08,1.58213e-11,749.325,9.54025], Tmin=(100,'K'), Tmax=(983.754,'K')), NASAPolynomial(coeffs=[5.36755,0.0170743,-6.35108e-06,1.1662e-09,-8.2762e-14,-487.138,-4.54468], Tmin=(983.754,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.9763,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""C3H6""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'O=CCCC=O(5767)',
    structure = SMILES('O=CCCC=O'),
    E0 = (-309.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2695,2870,700,800,1380,1410,450,500,1750,1800,900,1100,180],'cm^-1')),
        HinderedRotor(inertia=(0.18601,'amu*angstrom^2'), symmetry=1, barrier=(4.27673,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.186498,'amu*angstrom^2'), symmetry=1, barrier=(4.28796,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.186203,'amu*angstrom^2'), symmetry=1, barrier=(4.28117,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3653.08,'J/mol'), sigma=(5.8998,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=570.60 K, Pc=40.36 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.98042,0.0494518,-6.06096e-05,5.52155e-08,-2.1639e-11,-37204.9,20.2227], Tmin=(100,'K'), Tmax=(774.657,'K')), NASAPolynomial(coeffs=[2.99129,0.0355848,-1.7014e-05,3.28724e-09,-2.30123e-13,-37102,17.2786], Tmin=(774.657,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-309.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + group(Cds-OdCsH)"""),
)

species(
    label = '[CH2]C(C)C1CCC([O])O1(18563)',
    structure = SMILES('[CH2]C(C)C1CCC([O])O1'),
    E0 = (-61.0308,'kJ/mol'),
    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=[0.543937,0.0626128,8.77693e-06,-5.31909e-08,2.53227e-11,-7203.6,31.139], Tmin=(100,'K'), Tmax=(929.627,'K')), NASAPolynomial(coeffs=[13.0432,0.042744,-1.38836e-05,2.30117e-09,-1.53563e-13,-10992.9,-36.132], Tmin=(929.627,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-61.0308,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(494.711,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Tetrahydrofuran) + radical(Isobutyl) + radical(CCOJ)"""),
)

species(
    label = 'CC1CC([O])CCC1[O](18548)',
    structure = SMILES('CC1CC([O])CCC1[O]'),
    E0 = (-58.9088,'kJ/mol'),
    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=[0.299202,0.0594714,3.49419e-05,-8.009e-08,3.19644e-11,-6932.82,27.1275], Tmin=(100,'K'), Tmax=(1029.33,'K')), NASAPolynomial(coeffs=[17.5062,0.0444726,-1.87862e-05,3.66246e-09,-2.66924e-13,-13222.9,-69.7311], Tmin=(1029.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-58.9088,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclohexane) + radical(CC(C)OJ) + radical(CC(C)OJ)"""),
)

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 = 'C=C(C)C([O])CCC=O(18564)',
    structure = SMILES('C=C(C)C([O])CCC=O'),
    E0 = (-128.383,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,200,800,1200,1600],'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 = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.171568,0.0867143,-6.9678e-05,3.03609e-08,-5.6267e-12,-15305.4,34.1727], Tmin=(100,'K'), Tmax=(1233.63,'K')), NASAPolynomial(coeffs=[12.5599,0.0465449,-2.08344e-05,3.96493e-09,-2.77379e-13,-18361.8,-28.195], Tmin=(1233.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-128.383,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C(C)C(=O)CCC=O(18565)',
    structure = SMILES('[CH2]C(C)C(=O)CCC=O'),
    E0 = (-209.221,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,375,552.5,462.5,1710,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (127.161,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.573967,0.112015,-0.000164197,1.46907e-07,-5.28405e-11,-25009.7,35.4639], Tmin=(100,'K'), Tmax=(820.925,'K')), NASAPolynomial(coeffs=[6.30072,0.0578585,-2.74936e-05,5.23641e-09,-3.61158e-13,-25442.3,7.89393], Tmin=(820.925,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-209.221,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(CJC(C)C=O)"""),
)

species(
    label = '[O][CH]CCC=O(5764)',
    structure = SMILES('[O][CH]CCC=O'),
    E0 = (19.0721,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,180,180,2092.49],'cm^-1')),
        HinderedRotor(inertia=(0.166661,'amu*angstrom^2'), symmetry=1, barrier=(3.83187,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.164989,'amu*angstrom^2'), symmetry=1, barrier=(3.79342,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.166144,'amu*angstrom^2'), symmetry=1, barrier=(3.81999,'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=[1.56305,0.0641173,-0.000107371,1.07453e-07,-4.10375e-11,2371.43,23.494], Tmin=(100,'K'), Tmax=(845.992,'K')), NASAPolynomial(coeffs=[1.74033,0.0387928,-1.90537e-05,3.64333e-09,-2.50242e-13,3217.68,27.8472], Tmin=(845.992,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(19.0721,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(CCsJOH) + 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 = 'C=CC([O])CCC=O(18489)',
    structure = SMILES('C=CC([O])CCC=O'),
    E0 = (-89.3276,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3010,987.5,1337.5,450,1655,180,180,180,596.63],'cm^-1')),
        HinderedRotor(inertia=(0.211609,'amu*angstrom^2'), symmetry=1, barrier=(4.86532,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00171565,'amu*angstrom^2'), symmetry=1, barrier=(19.4796,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0449013,'amu*angstrom^2'), symmetry=1, barrier=(19.4788,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.847365,'amu*angstrom^2'), symmetry=1, barrier=(19.4826,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (113.134,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.699199,0.0704384,-5.20596e-05,1.97933e-08,-3.11471e-12,-10623.5,31.5201], Tmin=(100,'K'), Tmax=(1453.98,'K')), NASAPolynomial(coeffs=[13.7577,0.0345139,-1.49984e-05,2.80038e-09,-1.92945e-13,-14420.9,-36.3674], Tmin=(1453.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-89.3276,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CC(C)OJ)"""),
)

species(
    label = 'C3H6(T)(143)',
    structure = SMILES('[CH2][CH]C'),
    E0 = (284.865,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.238389,'amu*angstrom^2'), symmetry=1, barrier=(5.48103,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00909639,'amu*angstrom^2'), symmetry=1, barrier=(22.1005,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.93778,0.0190991,4.26842e-06,-1.44873e-08,5.74941e-12,34303.2,12.9695], Tmin=(100,'K'), Tmax=(1046.81,'K')), NASAPolynomial(coeffs=[5.93909,0.0171892,-6.69152e-06,1.21546e-09,-8.39795e-14,33151.2,-4.14888], Tmin=(1046.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(284.865,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), label="""C3H6(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH2CH2CHO(560)',
    structure = SMILES('[CH2]CC=O'),
    E0 = (11.2619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,2782.5,750,1395,475,1775,1000],'cm^-1')),
        HinderedRotor(inertia=(0.221237,'amu*angstrom^2'), symmetry=1, barrier=(5.08666,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.221178,'amu*angstrom^2'), symmetry=1, barrier=(5.08532,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.76345,0.0293577,-2.47892e-05,1.49239e-08,-4.38497e-12,1397.08,14.4322], Tmin=(100,'K'), Tmax=(767.858,'K')), NASAPolynomial(coeffs=[4.24224,0.0216537,-9.73869e-06,1.85596e-09,-1.3004e-13,1169.99,7.6886], Tmin=(767.858,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(11.2619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), label="""CH2CH2CHO""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'iC4H7OJ_48(1671)',
    structure = SMILES('[CH2]C(C)C=O'),
    E0 = (-23.7707,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.271179,'amu*angstrom^2'), symmetry=1, barrier=(6.23493,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.270879,'amu*angstrom^2'), symmetry=1, barrier=(6.22803,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.271311,'amu*angstrom^2'), symmetry=1, barrier=(6.23798,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (71.0978,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.39266,0.04169,-1.61772e-05,-3.94586e-08,4.47807e-11,-2807.52,16.5948], Tmin=(100,'K'), Tmax=(488.014,'K')), NASAPolynomial(coeffs=[5.16192,0.0298914,-1.3414e-05,2.53281e-09,-1.75697e-13,-3207.59,3.89167], Tmin=(488.014,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-23.7707,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), label="""iC4H7OJ_48""", comment="""Thermo library: CBS_QB3_1dHR"""),
)

species(
    label = 'C[C](C)C([O])CCC=O(18566)',
    structure = SMILES('C[C](C)C([O])CCC=O'),
    E0 = (-93.6742,'kJ/mol'),
    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=[0.158377,0.0850438,-5.97859e-05,2.20968e-08,-3.4633e-12,-11129.2,33.5387], Tmin=(100,'K'), Tmax=(1424.12,'K')), NASAPolynomial(coeffs=[13.3016,0.0481279,-2.09031e-05,3.89487e-09,-2.68016e-13,-14872.7,-34.5167], Tmin=(1424.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-93.6742,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCJ(C)CO) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C(C)[C](O)CCC=O(18567)',
    structure = SMILES('[CH2]C(C)[C](O)CCC=O'),
    E0 = (-94.8987,'kJ/mol'),
    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=[-0.0891332,0.100427,-9.57852e-05,2.94069e-08,1.4012e-11,-11276.4,36.433], Tmin=(100,'K'), Tmax=(580.49,'K')), NASAPolynomial(coeffs=[9.6944,0.052664,-2.31469e-05,4.30687e-09,-2.95686e-13,-12743.3,-8.2978], Tmin=(580.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-94.8987,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(Isobutyl) + radical(C2CsJOH)"""),
)

species(
    label = 'CC(C)[C]([O])CCC=O(18568)',
    structure = SMILES('CC(C)[C]([O])CCC=O'),
    E0 = (-69.6203,'kJ/mol'),
    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=[-0.200461,0.0992303,-0.00010248,6.52176e-08,-1.80585e-11,-8228.11,34.0877], Tmin=(100,'K'), Tmax=(851.623,'K')), NASAPolynomial(coeffs=[9.11973,0.0554553,-2.53786e-05,4.86295e-09,-3.41416e-13,-9815.61,-9.38015], Tmin=(851.623,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-69.6203,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CC(C)OJ) + radical(C2CsJOH)"""),
)

species(
    label = '[CH2][C](C)C(O)CCC=O(18569)',
    structure = SMILES('[CH2][C](C)C(O)CCC=O'),
    E0 = (-118.953,'kJ/mol'),
    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=[-0.00770371,0.090791,-7.78648e-05,3.88678e-08,-8.36321e-12,-14164.6,36.8175], Tmin=(100,'K'), Tmax=(1078.17,'K')), NASAPolynomial(coeffs=[10.9207,0.0502466,-2.14575e-05,3.98928e-09,-2.75774e-13,-16521.1,-16.7283], Tmin=(1078.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-118.953,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(Isobutyl) + radical(CCJ(C)CO)"""),
)

species(
    label = '[CH2]C(C)C(O)[CH]CC=O(18570)',
    structure = SMILES('[CH2]C(C)C(O)[CH]CC=O'),
    E0 = (-71.6245,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2782.5,750,1395,475,1775,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.162141,0.0931509,-8.38805e-05,4.34681e-08,-9.53478e-12,-8465.9,39.672], Tmin=(100,'K'), Tmax=(1071.98,'K')), NASAPolynomial(coeffs=[12.0965,0.0474095,-1.98766e-05,3.66458e-09,-2.52234e-13,-11094.2,-20.3213], Tmin=(1071.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-71.6245,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(Isobutyl) + radical(CCJCO)"""),
)

species(
    label = '[CH2]C([CH2])C(O)CCC=O(18571)',
    structure = SMILES('[CH2]C([CH2])C(O)CCC=O'),
    E0 = (-66.4442,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.453029,0.10134,-0.000109272,7.07021e-08,-1.91349e-11,-7834.08,39.3119], Tmin=(100,'K'), Tmax=(888.133,'K')), NASAPolynomial(coeffs=[11.3014,0.0484004,-1.98604e-05,3.58701e-09,-2.42793e-13,-9921.99,-16.002], Tmin=(888.133,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-66.4442,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = 'CC(C)C([O])[CH]CC=O(18572)',
    structure = SMILES('CC(C)C([O])[CH]CC=O'),
    E0 = (-46.346,'kJ/mol'),
    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=[-0.0012354,0.0874057,-6.56173e-05,2.63143e-08,-4.44869e-12,-5430.01,36.4169], Tmin=(100,'K'), Tmax=(1348.08,'K')), NASAPolynomial(coeffs=[13.8483,0.0463116,-1.9892e-05,3.70165e-09,-2.55194e-13,-9164.06,-34.5356], Tmin=(1348.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-46.346,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CC(C)OJ) + radical(CCJCO)"""),
)

species(
    label = '[CH2]C(C)C(O)C[CH]C=O(18573)',
    structure = SMILES('[CH2]C(C)C(O)CC=C[O]'),
    E0 = (-128.275,'kJ/mol'),
    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=[-0.826339,0.0927341,-5.80241e-05,1.95881e-09,8.2487e-12,-15242.1,39.263], Tmin=(100,'K'), Tmax=(966.028,'K')), NASAPolynomial(coeffs=[21.1351,0.0320852,-1.08783e-05,1.87677e-09,-1.28843e-13,-20898.3,-73.2437], Tmin=(966.028,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-128.275,'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-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Isobutyl)"""),
)

species(
    label = 'CC(C)C([O])C[CH]C=O(18574)',
    structure = SMILES('CC(C)C([O])CC=C[O]'),
    E0 = (-102.996,'kJ/mol'),
    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=[-0.705602,0.0873295,-4.05326e-05,-1.44417e-08,1.3e-11,-12203.9,36.1635], Tmin=(100,'K'), Tmax=(993.959,'K')), NASAPolynomial(coeffs=[21.4491,0.0333825,-1.22569e-05,2.23299e-09,-1.58106e-13,-18347.4,-79.3353], Tmin=(993.959,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-102.996,'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-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(CC(C)OJ) + radical(C=COJ)"""),
)

species(
    label = '[CH2]C(C)C(O)CC[C]=O(18575)',
    structure = SMILES('[CH2]C(C)C(O)CC[C]=O'),
    E0 = (-111.566,'kJ/mol'),
    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=[-0.457142,0.101572,-0.000108047,6.74667e-08,-1.75771e-11,-13260.8,39.0588], Tmin=(100,'K'), Tmax=(920.731,'K')), NASAPolynomial(coeffs=[11.9951,0.0474746,-1.99144e-05,3.65258e-09,-2.49987e-13,-15553.9,-19.9877], Tmin=(920.731,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-111.566,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(Isobutyl) + radical(CCCJ=O)"""),
)

species(
    label = 'CC(C)C([O])CC[C]=O(18576)',
    structure = SMILES('CC(C)C([O])CC[C]=O'),
    E0 = (-86.2875,'kJ/mol'),
    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=[-0.136059,0.0938829,-8.28857e-05,4.14585e-08,-8.82467e-12,-10231.5,35.2351], Tmin=(100,'K'), Tmax=(1095.16,'K')), NASAPolynomial(coeffs=[12.1545,0.0489928,-2.14017e-05,4.03107e-09,-2.80879e-13,-12923.5,-25.1769], Tmin=(1095.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-86.2875,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CC(C)OJ) + radical(CCCJ=O)"""),
)

species(
    label = '[CH2]C(C)C1CC[CH]OO1(18577)',
    structure = SMILES('[CH2]C(C)C1CC[CH]OO1'),
    E0 = (142.042,'kJ/mol'),
    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=[0.112581,0.0666594,1.99066e-05,-8.16586e-08,4.01121e-11,17241.4,30.7497], Tmin=(100,'K'), Tmax=(901.865,'K')), NASAPolynomial(coeffs=[19.1551,0.0327907,-7.90445e-06,1.09809e-09,-6.99772e-14,11749.2,-70.559], Tmin=(901.865,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(142.042,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(494.711,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(12dioxane) + radical(Isobutyl) + radical(CCsJOOC)"""),
)

species(
    label = 'CC1CO[CH]CCC1[O](18527)',
    structure = SMILES('CC1CO[CH]CCC1[O]'),
    E0 = (-37.7776,'kJ/mol'),
    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=[0.0657826,0.0668713,2.1477e-05,-8.25253e-08,3.97503e-11,-4383.68,27.4906], Tmin=(100,'K'), Tmax=(913.609,'K')), NASAPolynomial(coeffs=[19.3898,0.0337969,-8.82554e-06,1.32374e-09,-8.79242e-14,-10065.2,-75.7604], Tmin=(913.609,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-37.7776,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(oxepane) + radical(CC(C)OJ) + radical(CCsJOCs)"""),
)

species(
    label = 'C=C(C)C(O)CCC=O(18578)',
    structure = SMILES('C=C(C)C(O)CCC=O'),
    E0 = (-358.743,'kJ/mol'),
    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=[0.0250033,0.0904757,-7.46307e-05,3.40457e-08,-6.63675e-12,-43006.4,34.894], Tmin=(100,'K'), Tmax=(1177.94,'K')), NASAPolynomial(coeffs=[12.2453,0.0489785,-2.17881e-05,4.13904e-09,-2.89534e-13,-45885.4,-26.0634], Tmin=(1177.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-358.743,'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-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-OdCsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'CC(C)C(=O)CCC=O(18579)',
    structure = SMILES('CC(C)C(=O)CCC=O'),
    E0 = (-419.731,'kJ/mol'),
    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=[-0.221648,0.101179,-0.000125475,1.05363e-07,-3.79754e-11,-50338,33.1585], Tmin=(100,'K'), Tmax=(770.503,'K')), NASAPolynomial(coeffs=[5.73326,0.0607958,-2.84234e-05,5.44015e-09,-3.79017e-13,-50974.5,7.80607], Tmin=(770.503,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-419.731,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-OdCsH)"""),
)

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 = '[CH2]CC([O])CCC=O(18185)',
    structure = SMILES('[CH2]CC([O])CCC=O'),
    E0 = (-11.5272,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.142,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4148.39,'J/mol'), sigma=(7.02709,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=647.97 K, Pc=27.13 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.683203,0.0783608,-7.03304e-05,3.75964e-08,-8.86831e-12,-1271.5,32.0005], Tmin=(100,'K'), Tmax=(976.3,'K')), NASAPolynomial(coeffs=[8.47757,0.0464257,-2.12638e-05,4.09044e-09,-2.88293e-13,-2793.39,-5.41574], Tmin=(976.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-11.5272,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(RCCJ) + radical(CC(C)OJ)"""),
)

species(
    label = 'CO(12)',
    structure = SMILES('[C-]#[O+]'),
    E0 = (-119.219,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2084.51],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(762.44,'J/mol'), sigma=(3.69,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.5971,-0.00102424,2.83336e-06,-1.75825e-09,3.42587e-13,-14343.2,3.45822], Tmin=(100,'K'), Tmax=(1669.93,'K')), NASAPolynomial(coeffs=[2.92796,0.00181931,-8.35308e-07,1.51269e-10,-9.88872e-15,-14292.7,6.51157], Tmin=(1669.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.219,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""CO""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]C(C)C([O])CC(10581)',
    structure = SMILES('[CH2]C(C)C([O])CC'),
    E0 = (65.4139,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.159,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3817.96,'J/mol'), sigma=(6.83058,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=596.36 K, Pc=27.18 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0767875,0.0753319,-5.37829e-05,2.05281e-08,-3.20862e-12,8017.83,31.8569], Tmin=(100,'K'), Tmax=(1501.74,'K')), NASAPolynomial(coeffs=[15.7192,0.0336678,-1.21678e-05,2.05424e-09,-1.3326e-13,3319.58,-49.9696], Tmin=(1501.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(65.4139,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Isobutyl) + radical(CC(C)OJ)"""),
)

species(
    label = 'C[CH]CC([O])CCC=O(18186)',
    structure = SMILES('C[CH]CC([O])CCC=O'),
    E0 = (-46.1075,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1066.67,1333.33,1600],'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'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4287.02,'J/mol'), sigma=(7.33939,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=669.62 K, Pc=24.6 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.633281,0.0851569,-5.19371e-05,-2.58005e-08,4.44034e-11,-5435.09,35.5001], Tmin=(100,'K'), Tmax=(521.524,'K')), NASAPolynomial(coeffs=[6.16244,0.0597022,-2.74842e-05,5.27109e-09,-3.69914e-13,-6242.35,10.2142], Tmin=(521.524,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-46.1075,'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(RCCJC) + radical(CC(C)OJ)"""),
)

species(
    label = 'CC[CH]C([O])CCC=O(18183)',
    structure = SMILES('CC[CH]C([O])CCC=O'),
    E0 = (-40.6517,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1066.67,1333.33,1600],'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=[0.151563,0.0879379,-6.86647e-05,2.96267e-08,-5.51776e-12,-4753.69,36.8462], Tmin=(100,'K'), Tmax=(1215.44,'K')), NASAPolynomial(coeffs=[11.5482,0.0504317,-2.23774e-05,4.23817e-09,-2.95665e-13,-7524.06,-20.3594], Tmin=(1215.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-40.6517,'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(CCJCO)"""),
)

species(
    label = 'CC1COC1CCC=O(18452)',
    structure = SMILES('CC1COC1CCC=O'),
    E0 = (-295.924,'kJ/mol'),
    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=[0.217233,0.0723127,-1.91701e-05,-2.41175e-08,1.47937e-11,-35445.4,30.7409], Tmin=(100,'K'), Tmax=(942.582,'K')), NASAPolynomial(coeffs=[13.3895,0.0429143,-1.45577e-05,2.44726e-09,-1.62991e-13,-39105.8,-38.2732], Tmin=(942.582,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-295.924,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(490.554,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + ring(Oxetane)"""),
)

species(
    label = '[CH2]C(C)C([O])COC=C(18580)',
    structure = SMILES('[CH2]C(C)C([O])COC=C'),
    E0 = (0.430679,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1000,1200,1400,1600],'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=[-1.12955,0.097193,-5.86061e-05,-5.1351e-09,1.25863e-11,250.683,37.4961], Tmin=(100,'K'), Tmax=(949.425,'K')), NASAPolynomial(coeffs=[24.1294,0.0282398,-8.85711e-06,1.49451e-09,-1.03478e-13,-6234.15,-91.9451], Tmin=(949.425,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(0.430679,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C(C)C([O])CC=CO(18581)',
    structure = SMILES('[CH2]C(C)C([O])CC=CO'),
    E0 = (-39.3768,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.05913,0.0955178,-5.48241e-05,-1.02294e-08,1.50126e-11,-4539.34,38.497], Tmin=(100,'K'), Tmax=(935.697,'K')), NASAPolynomial(coeffs=[24.2571,0.0267187,-7.73479e-06,1.25014e-09,-8.55597e-14,-11002.9,-91.1788], Tmin=(935.697,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-39.3768,'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-CsCsCsH) + group(Cs-CsCsOsH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(CC(C)OJ) + radical(Isobutyl)"""),
)

species(
    label = 'CH2(19)',
    structure = SMILES('[CH2]'),
    E0 = (381.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1032.72,2936.3,3459],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(381.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C[CH]C([O])CCC=O(18491)',
    structure = SMILES('C[CH]C([O])CCC=O'),
    E0 = (-16.8715,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.757925,0.0736362,-5.6517e-05,2.37493e-08,-4.29263e-12,-1914.63,32.4234], Tmin=(100,'K'), Tmax=(1250.05,'K')), NASAPolynomial(coeffs=[10.6438,0.0420028,-1.85586e-05,3.50568e-09,-2.44072e-13,-4386.2,-17.4765], Tmin=(1250.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-16.8715,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCJCO) + radical(CC(C)OJ)"""),
)

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]C(C)[CH]CCC=O(18582)',
    structure = SMILES('[CH2]C(C)[CH]CCC=O'),
    E0 = (95.486,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,201.556,803.111,1612.45],'cm^-1')),
        HinderedRotor(inertia=(0.154274,'amu*angstrom^2'), symmetry=1, barrier=(3.58412,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154274,'amu*angstrom^2'), symmetry=1, barrier=(3.58412,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154274,'amu*angstrom^2'), symmetry=1, barrier=(3.58412,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154274,'amu*angstrom^2'), symmetry=1, barrier=(3.58412,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154274,'amu*angstrom^2'), symmetry=1, barrier=(3.58412,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154274,'amu*angstrom^2'), symmetry=1, barrier=(3.58412,'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=[0.712858,0.0776268,-6.1854e-05,3.16173e-08,-7.57358e-12,11598.2,34.2452], Tmin=(100,'K'), Tmax=(933.069,'K')), NASAPolynomial(coeffs=[6.21379,0.0540449,-2.39439e-05,4.53117e-09,-3.16349e-13,10571.6,8.08748], Tmin=(933.069,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(95.486,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(Isobutyl) + radical(Cs_S)"""),
)

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 = (-41.1658,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-14.7799,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-15.193,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (83.4095,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (74.0134,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (44.7092,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (76.6082,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (31.0489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (15.5239,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (61.5138,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (124.505,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (76.7734,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (34.1149,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (33.9375,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (17.2358,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (45.443,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (60.9795,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (7.99624,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-8.42875,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (15.3392,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (303.937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (142.042,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (26.147,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (22.2344,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (22.2344,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (408.335,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (303.927,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (118.769,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (153.599,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (-32.8814,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (314.231,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (104.49,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (364.691,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (338.491,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['C3H6(72)', 'O=CCCC=O(5767)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['[CH2]C(C)C1CCC([O])O1(18563)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(132522,'s^-1'), n=1.48406, Ea=(26.3859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS;multiplebond_intra;radadd_intra] for rate rule [R6_SSS_CO;carbonylbond_intra_H;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['CC1CC([O])CCC1[O](18548)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(261711,'s^-1'), n=1.10909, Ea=(25.9728,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_SSSS;multiplebond_intra;radadd_intra_cs2H] for rate rule [R7_SSSS_CO;carbonylbond_intra_H;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C=C(C)C([O])CCC=O(18564)'],
    products = ['[CH2]C(C)C([O])CCC=O(18449)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(0.0051739,'m^3/(mol*s)'), n=2.82163, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 102 used for Cds-CsCs_Cds-HH;HJ
Exact match found for rate rule [Cds-CsCs_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -4.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', '[CH2]C(C)C(=O)CCC=O(18565)'],
    products = ['[CH2]C(C)C([O])CCC=O(18449)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.0366254,'m^3/(mol*s)'), n=1.743, Ea=(71.4418,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsCs_O;YJ] for rate rule [CO-CsCs_O;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C3H6(72)', '[O][CH]CCC=O(5764)'],
    products = ['[CH2]C(C)C([O])CCC=O(18449)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00168615,'m^3/(mol*s)'), n=2.52599, Ea=(19.6608,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CsH_Cds-HH;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CH3(17)', 'C=CC([O])CCC=O(18489)'],
    products = ['[CH2]C(C)C([O])CCC=O(18449)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2.41, Ea=(29.7482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 417 used for Cds-CsH_Cds-HH;CsJ-HHH
Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C3H6(T)(143)', 'O=CCCC=O(5767)'],
    products = ['[CH2]C(C)C([O])CCC=O(18449)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(0.0403742,'m^3/(mol*s)'), n=2.2105, Ea=(56.0866,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsH_O;YJ] for rate rule [CO-CsH_O;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['CH2CH2CHO(560)', 'iC4H7OJ_48(1671)'],
    products = ['[CH2]C(C)C([O])CCC=O(18449)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(7.94e+10,'cm^3/(mol*s)'), n=0, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(333,'K'), Tmax=(363,'K'), comment="""Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-CsH_O;CsJ-CsHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['C[C](C)C([O])CCC=O(18566)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(5.265e-07,'s^-1'), n=5.639, Ea=(102.68,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 38 used for R2H_S;C_rad_out_2H;Cs_H_out_Cs2
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_Cs2]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['[CH2]C(C)[C](O)CCC=O(18567)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(4.56178e+08,'s^-1'), n=1.25272, Ea=(165.67,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_Cs2] for rate rule [R2H_S;O_rad_out;Cs_H_out_Cs2]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['CC(C)[C]([O])CCC=O(18568)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(83345.1,'s^-1'), n=2.17519, Ea=(117.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['[CH2][C](C)C(O)CCC=O(18569)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(111914,'s^-1'), n=2.27675, Ea=(75.2806,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;O_rad_out;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]C(C)C(O)[CH]CC=O(18570)'],
    products = ['[CH2]C(C)C([O])CCC=O(18449)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(5.71,'s^-1'), n=3.021, Ea=(105.562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 319 used for R3H_SS_Cs;C_rad_out_H/NonDeC;O_H_out
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]C([CH2])C(O)CCC=O(18571)'],
    products = ['[CH2]C(C)C([O])CCC=O(18449)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.72e-08,'s^-1'), n=5.55, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 340 used for R4H_SSS;C_rad_out_2H;O_H_out
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;O_H_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['CC(C)C([O])[CH]CC=O(18572)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(6.44e+09,'s^-1'), n=0.13, Ea=(86.6088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 131 used for R4H_SSS;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['[CH2]C(C)C(O)C[CH]C=O(18573)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(363473,'s^-1'), n=1.92229, Ea=(102.145,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;Y_rad_out;Cs_H_out_H/OneDe] for rate rule [R4H_SSS;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 = 'reaction18',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['CC(C)C([O])C[CH]C=O(18574)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(12044.4,'s^-1'), n=1.9, Ea=(49.162,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_CCC;C_rad_out_2H;Cs_H_out_H/OneDe] for rate rule [R5H_CCC;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 = 'reaction19',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['[CH2]C(C)C(O)CC[C]=O(18575)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(214655,'s^-1'), n=1.70206, Ea=(32.737,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_CCC;O_rad_out;XH_out] for rate rule [R5H_CCC_O;O_rad_out;CO_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['CC(C)C([O])CC[C]=O(18576)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(135.127,'s^-1'), n=2.18479, Ea=(56.5049,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_SSSSS;C_rad_out_2H;XH_out] for rate rule [R6H_SSSSS;C_rad_out_2H;CO_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['C3H6(T)(143)', '[O][CH]CCC=O(5764)'],
    products = ['[CH2]C(C)C([O])CCC=O(18449)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['[CH2]C(C)C1CC[CH]OO1(18577)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(463580,'s^-1'), n=1.14062, Ea=(183.208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS;multiplebond_intra;radadd_intra] for rate rule [R6_SSS_CO;carbonyl_intra_H;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic
Ea raised from 179.7 to 183.2 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['CC1CO[CH]CCC1[O](18527)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(2.97949e+09,'s^-1'), n=0.649948, Ea=(67.3127,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R7_linear;multiplebond_intra;radadd_intra_cs2H] + [R7_linear;carbonyl_intra_H;radadd_intra] for rate rule [R7_linear;carbonyl_intra_H;radadd_intra_cs2H]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['C=C(C)C(O)CCC=O(18578)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['CC(C)C(=O)CCC=O(18579)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction26',
    reactants = ['CH2(S)(23)', '[CH2]CC([O])CCC=O(18185)'],
    products = ['[CH2]C(C)C([O])CCC=O(18449)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction27',
    reactants = ['CO(12)', '[CH2]C(C)C([O])CC(10581)'],
    products = ['[CH2]C(C)C([O])CCC=O(18449)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 4 used for CO;C_pri/NonDeC
Exact match found for rate rule [CO;C_pri/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_CO"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['C[CH]CC([O])CCC=O(18186)'],
    transitionState = 'TS28',
    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 = 'reaction29',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['CC[CH]C([O])CCC=O(18183)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(5.59192e+09,'s^-1'), n=1.025, Ea=(194.765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;CH3] for rate rule [cCs(-HC)CJ;CsJ-HH;CH3]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2]C(C)C([O])CCC=O(18449)'],
    products = ['CC1COC1CCC=O(18452)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_2H;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_2H;Opri_rad]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH2]C(C)C([O])COC=C(18580)'],
    products = ['[CH2]C(C)C([O])CCC=O(18449)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 7 used for R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C
Exact match found for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[CH2]C(C)C([O])CC=CO(18581)'],
    products = ['[CH2]C(C)C([O])CCC=O(18449)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(605.045,'s^-1'), n=2.96, Ea=(143.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_H;R_O_H]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction33',
    reactants = ['CH2(19)', 'C[CH]C([O])CCC=O(18491)'],
    products = ['[CH2]C(C)C([O])CCC=O(18449)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H/NonDeC;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction34',
    reactants = ['O(4)', '[CH2]C(C)[CH]CCC=O(18582)'],
    products = ['[CH2]C(C)C([O])CCC=O(18449)'],
    transitionState = 'TS34',
    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/H/NonDeC;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '3502',
    isomers = [
        '[CH2]C(C)C([O])CCC=O(18449)',
    ],
    reactants = [
        ('C3H6(72)', 'O=CCCC=O(5767)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3502',
    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,
)

