species(
    label = 'CC[CH]CO[C]=O(874)',
    structure = SMILES('CC[CH]CO[C]=O'),
    E0 = (-57.5946,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.796047,0.0611778,-4.52397e-05,1.70005e-08,-2.5692e-12,-6803.96,29.6636], Tmin=(100,'K'), Tmax=(1561.93,'K')), NASAPolynomial(coeffs=[15.4451,0.0236624,-9.21169e-06,1.62297e-09,-1.07888e-13,-11380.1,-47.542], Tmin=(1561.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-57.5946,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical((O)CJOCC) + radical(CCJCO)"""),
)

species(
    label = 'butene1(127)',
    structure = SMILES('C=CCC'),
    E0 = (-16.4325,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,252.555],'cm^-1')),
        HinderedRotor(inertia=(0.178654,'amu*angstrom^2'), symmetry=1, barrier=(7.72883,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.185589,'amu*angstrom^2'), symmetry=1, barrier=(7.72103,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.1063,'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=[2.58773,0.0232778,1.93412e-05,-3.55496e-08,1.36906e-11,-1918.73,14.5751], Tmin=(100,'K'), Tmax=(1007.28,'K')), NASAPolynomial(coeffs=[7.20517,0.0236362,-9.0315e-06,1.65393e-09,-1.16019e-13,-3797.34,-12.4426], Tmin=(1007.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-16.4325,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), label="""butene1""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CO2(13)',
    structure = SMILES('O=C=O'),
    E0 = (-403.131,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([459.166,1086.67,1086.68,2300.05],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0095,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1622.99,'J/mol'), sigma=(3.941,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.2779,0.00275783,7.12787e-06,-1.07855e-08,4.14228e-12,-48475.6,5.97856], Tmin=(100,'K'), Tmax=(988.185,'K')), NASAPolynomial(coeffs=[4.55071,0.00290728,-1.14643e-06,2.25798e-10,-1.69526e-14,-48986,-1.45662], Tmin=(988.185,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-403.131,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(62.3585,'J/(mol*K)'), label="""CO2""", comment="""Thermo library: BurkeH2O2"""),
)

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 = 'CC=CCO[C]=O(2659)',
    structure = SMILES('CC=CCO[C]=O'),
    E0 = (-136.403,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.602962,'amu*angstrom^2'), symmetry=1, barrier=(13.8633,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.21634,'amu*angstrom^2'), symmetry=1, barrier=(4.97408,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0164517,'amu*angstrom^2'), symmetry=1, barrier=(13.8651,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0165084,'amu*angstrom^2'), symmetry=1, barrier=(13.8997,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.36569,0.0540214,-3.76381e-05,1.33256e-08,-1.93592e-12,-16307.7,25.5288], Tmin=(100,'K'), Tmax=(1574.8,'K')), NASAPolynomial(coeffs=[12.4523,0.0258618,-1.08163e-05,1.97114e-09,-1.33428e-13,-19799.6,-32.9925], Tmin=(1574.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-136.403,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdOsH) + radical((O)CJOCC)"""),
)

species(
    label = 'CCC=CO[C]=O(2660)',
    structure = SMILES('CCC=CO[C]=O'),
    E0 = (-156.422,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.92301,'amu*angstrom^2'), symmetry=1, barrier=(21.2218,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.923069,'amu*angstrom^2'), symmetry=1, barrier=(21.2232,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.923099,'amu*angstrom^2'), symmetry=1, barrier=(21.2239,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.923266,'amu*angstrom^2'), symmetry=1, barrier=(21.2277,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.682261,0.0635561,-4.52766e-05,1.00588e-08,1.42623e-12,-18685.6,24.3821], Tmin=(100,'K'), Tmax=(1048.86,'K')), NASAPolynomial(coeffs=[16.0777,0.0212927,-8.35979e-06,1.54686e-09,-1.08986e-13,-22820,-54.9396], Tmin=(1048.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-156.422,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdOsH) + radical((O)CJOC)"""),
)

species(
    label = '[CH2][CH]CC(130)',
    structure = SMILES('[CH2][CH]CC'),
    E0 = (255.669,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,2031.24],'cm^-1')),
        HinderedRotor(inertia=(0.244974,'amu*angstrom^2'), symmetry=1, barrier=(5.63244,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00192352,'amu*angstrom^2'), symmetry=1, barrier=(5.63177,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.244928,'amu*angstrom^2'), symmetry=1, barrier=(5.63137,'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=[2.98997,0.0287412,-9.51469e-06,4.19232e-10,1.90526e-13,30780.1,16.8971], Tmin=(100,'K'), Tmax=(2154.56,'K')), NASAPolynomial(coeffs=[12.4231,0.0182241,-7.06316e-06,1.16769e-09,-7.11818e-14,25091.4,-39.6212], Tmin=(2154.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(255.669,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(RCCJC) + radical(RCCJ)"""),
)

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=CCO[C]=O(2483)',
    structure = SMILES('C=CCO[C]=O'),
    E0 = (-100.377,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1855,455,950,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,180,180,965.889],'cm^-1')),
        HinderedRotor(inertia=(0.00521552,'amu*angstrom^2'), symmetry=1, barrier=(3.44854,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.760448,'amu*angstrom^2'), symmetry=1, barrier=(17.4842,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.760241,'amu*angstrom^2'), symmetry=1, barrier=(17.4794,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.0813,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.90234,0.0397619,-2.18812e-05,1.58722e-09,1.71517e-12,-11991.7,21.7964], Tmin=(100,'K'), Tmax=(1119.46,'K')), NASAPolynomial(coeffs=[10.6653,0.0188257,-7.72987e-06,1.43856e-09,-1.00464e-13,-14603.8,-24.3721], Tmin=(1119.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-100.377,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical((O)CJOCC)"""),
)

species(
    label = 'C[CH]CCO[C]=O(2661)',
    structure = SMILES('C[CH]CCO[C]=O'),
    E0 = (-63.0503,'kJ/mol'),
    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=[1.484,0.0587095,-4.65825e-05,2.1699e-08,-4.50987e-12,-7495.46,27.4236], Tmin=(100,'K'), Tmax=(1083.05,'K')), NASAPolynomial(coeffs=[7.39141,0.0368917,-1.63651e-05,3.09872e-09,-2.16342e-13,-8775.06,-1.54753], Tmin=(1083.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-63.0503,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(RCCJC) + radical((O)CJOCC)"""),
)

species(
    label = 'CCC[CH]O[C]=O(2521)',
    structure = SMILES('CCC[CH]O[C]=O'),
    E0 = (-62.8182,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.453531,0.0727075,-6.91026e-05,3.40039e-08,-6.66461e-12,-7423.16,27.9301], Tmin=(100,'K'), Tmax=(1234.15,'K')), NASAPolynomial(coeffs=[15.6503,0.0234524,-9.2365e-06,1.66475e-09,-1.13618e-13,-11174.1,-48.5826], Tmin=(1234.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-62.8182,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCsJOC(O)H) + radical((O)CJOCC)"""),
)

species(
    label = 'CC[CH][CH]OC=O(2662)',
    structure = SMILES('CC[CH][CH]OC=O'),
    E0 = (-60.598,'kJ/mol'),
    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=[0.741027,0.0625368,-4.42307e-05,1.39121e-08,-1.24284e-12,-7163.34,29.7683], Tmin=(100,'K'), Tmax=(1211.25,'K')), NASAPolynomial(coeffs=[14.8947,0.0255064,-1.03977e-05,1.90908e-09,-1.31502e-13,-11304.4,-44.1678], Tmin=(1211.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-60.598,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCsJOC(O)H) + radical(CCJCO)"""),
)

species(
    label = '[CH2]CCCO[C]=O(2663)',
    structure = SMILES('[CH2]CCCO[C]=O'),
    E0 = (-52.2503,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,1855,455,950,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.05878,0.0624267,-4.89735e-05,2.0202e-08,-3.44747e-12,-6176.72,27.993], Tmin=(100,'K'), Tmax=(1359.94,'K')), NASAPolynomial(coeffs=[12.3052,0.0293477,-1.24876e-05,2.31599e-09,-1.5946e-13,-9235.61,-29.722], Tmin=(1359.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-52.2503,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(RCCJ) + radical((O)CJOCC)"""),
)

species(
    label = 'C[CH][CH]COC=O(2664)',
    structure = SMILES('C[CH][CH]COC=O'),
    E0 = (-60.8301,'kJ/mol'),
    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=[1.63107,0.0499953,-2.59407e-05,5.9634e-09,-5.15574e-13,-7229.06,29.7799], Tmin=(100,'K'), Tmax=(2143.66,'K')), NASAPolynomial(coeffs=[18.5328,0.022226,-9.14662e-06,1.56065e-09,-9.77586e-14,-15341.3,-66.6684], Tmin=(2143.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-60.8301,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCJCO) + radical(RCCJC)"""),
)

species(
    label = '[CH2]C[CH]COC=O(2665)',
    structure = SMILES('[CH2]C[CH]COC=O'),
    E0 = (-50.0301,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2782.5,750,1395,475,1775,1000,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    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=[1.19385,0.0538433,-2.87613e-05,5.04388e-09,2.82491e-13,-5909.78,30.3933], Tmin=(100,'K'), Tmax=(1374.1,'K')), NASAPolynomial(coeffs=[13.0107,0.029184,-1.24745e-05,2.3003e-09,-1.56831e-13,-10076.7,-33.7171], Tmin=(1374.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-50.0301,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCJCO) + radical(RCCJ)"""),
)

species(
    label = '[O][C]=O(669)',
    structure = SMILES('[O][C]=O'),
    E0 = (31.9507,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0095,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.90478,-0.000175995,8.15126e-06,-1.13656e-08,4.4768e-12,3848.25,8.04855], Tmin=(100,'K'), Tmax=(975.388,'K')), NASAPolynomial(coeffs=[5.59398,-0.00122084,7.11747e-07,-9.7712e-11,3.97995e-15,3238.91,-1.49318], Tmin=(975.388,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(31.9507,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(OJC=O) + radical((O)CJOH)"""),
)

species(
    label = 'CCC=COC=O(879)',
    structure = SMILES('CCC=COC=O'),
    E0 = (-352.87,'kJ/mol'),
    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=[0.910712,0.0555643,-1.63648e-05,-1.92708e-08,1.12285e-11,-42318.5,24.935], Tmin=(100,'K'), Tmax=(1023.83,'K')), NASAPolynomial(coeffs=[15.6771,0.0244916,-9.83856e-06,1.87326e-09,-1.35111e-13,-46737.2,-53.465], Tmin=(1023.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-352.87,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdOsH)"""),
)

species(
    label = 'CC=CCOC=O(2666)',
    structure = SMILES('CC=CCOC=O'),
    E0 = (-334.085,'kJ/mol'),
    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=[1.48969,0.0485293,-1.88328e-05,-1.42234e-09,1.71395e-12,-40085.4,25.4701], Tmin=(100,'K'), Tmax=(1374.24,'K')), NASAPolynomial(coeffs=[11.3108,0.0319968,-1.39444e-05,2.58886e-09,-1.76885e-13,-43922.9,-29.1745], Tmin=(1374.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-334.085,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdOsH)"""),
)

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 = 'C[CH]CO[C]=O(930)',
    structure = SMILES('C[CH]CO[C]=O'),
    E0 = (-33.8143,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,180,874.594,874.623],'cm^-1')),
        HinderedRotor(inertia=(0.670484,'amu*angstrom^2'), symmetry=1, barrier=(15.4158,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00908046,'amu*angstrom^2'), symmetry=1, barrier=(4.92897,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00908029,'amu*angstrom^2'), symmetry=1, barrier=(4.92883,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.670488,'amu*angstrom^2'), symmetry=1, barrier=(15.4158,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3432.58,'J/mol'), sigma=(5.86884,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=536.16 K, Pc=38.53 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.68556,0.0437442,-2.31213e-05,-4.00543e-10,2.97789e-12,-3977.49,24.2113], Tmin=(100,'K'), Tmax=(1069.77,'K')), NASAPolynomial(coeffs=[11.4911,0.0200186,-7.99589e-06,1.47936e-09,-1.03563e-13,-6815.75,-27.2161], Tmin=(1069.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-33.8143,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCJCO) + radical((O)CJOCC)"""),
)

species(
    label = '[CH2]C(C)CO[C]=O(2667)',
    structure = SMILES('[CH2]C(C)CO[C]=O'),
    E0 = (-61.4558,'kJ/mol'),
    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=[0.753811,0.0643098,-5.2771e-05,2.31547e-08,-4.11824e-12,-7268.67,28.8071], Tmin=(100,'K'), Tmax=(1342.06,'K')), NASAPolynomial(coeffs=[13.7659,0.0255272,-9.42421e-06,1.6222e-09,-1.07152e-13,-10761.3,-37.7971], Tmin=(1342.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-61.4558,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(Isobutyl) + radical((O)CJOCC)"""),
)

species(
    label = 'CCC1COC1=O(2668)',
    structure = SMILES('CCC1COC1=O'),
    E0 = (-349.786,'kJ/mol'),
    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=[1.98936,0.0279234,5.64523e-05,-9.29981e-08,3.83436e-11,-41982.1,22.3799], Tmin=(100,'K'), Tmax=(927.493,'K')), NASAPolynomial(coeffs=[12.1574,0.0256931,-7.25367e-06,1.17602e-09,-8.18666e-14,-45658.5,-35.5606], Tmin=(927.493,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-349.786,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + ring(Beta-Propiolactone)"""),
)

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 = 'CC[CH]C[O](1679)',
    structure = SMILES('CC[CH]C[O]'),
    E0 = (128.691,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,369.546,2216.53,2216.6],'cm^-1')),
        HinderedRotor(inertia=(0.087782,'amu*angstrom^2'), symmetry=1, barrier=(8.50737,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0877831,'amu*angstrom^2'), symmetry=1, barrier=(8.50714,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0078347,'amu*angstrom^2'), symmetry=1, barrier=(27.3165,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (72.1057,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.45303,0.0351607,-1.26562e-05,2.71113e-10,4.32354e-13,15532.6,21.449], Tmin=(100,'K'), Tmax=(1816.99,'K')), NASAPolynomial(coeffs=[11.3564,0.023744,-9.98716e-06,1.77056e-09,-1.15006e-13,10946.2,-30.5387], Tmin=(1816.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(128.691,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo library: CBS_QB3_1dHR + radical(CCJCO) + radical(CCOJ)"""),
)

species(
    label = '[C]=O(361)',
    structure = SMILES('[C]=O'),
    E0 = (439.086,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3054.48],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.08916,0.00200416,-1.61661e-05,2.55058e-08,-1.16424e-11,52802.7,4.52505], Tmin=(100,'K'), Tmax=(856.11,'K')), NASAPolynomial(coeffs=[0.961625,0.00569045,-3.48044e-06,7.19202e-10,-5.08041e-14,53738.7,21.4663], Tmin=(856.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(439.086,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CdCdJ2_triplet)"""),
)

species(
    label = '[CH]CC(144)',
    structure = SMILES('[CH]CC'),
    E0 = (328.221,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,328.86,330.153,2894.73],'cm^-1')),
        HinderedRotor(inertia=(0.00155435,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00154734,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'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=[3.00371,0.0161454,1.44268e-05,-2.62511e-08,1.01943e-11,39516.8,12.6846], Tmin=(100,'K'), Tmax=(1003.27,'K')), NASAPolynomial(coeffs=[6.63826,0.0156478,-5.75067e-06,1.05874e-09,-7.51289e-14,38083.3,-8.37163], Tmin=(1003.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.221,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet)"""),
)

species(
    label = '[CH2]O[C]=O(2123)',
    structure = SMILES('[CH2]O[C]=O'),
    E0 = (31.9823,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,1855,455,950,459.134],'cm^-1')),
        HinderedRotor(inertia=(0.110879,'amu*angstrom^2'), symmetry=1, barrier=(16.5839,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.110914,'amu*angstrom^2'), symmetry=1, barrier=(16.5835,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.66193,0.0240948,-1.52474e-05,-2.54336e-09,3.9061e-12,3899.55,13.7471], Tmin=(100,'K'), Tmax=(979.983,'K')), NASAPolynomial(coeffs=[10.9901,0.00228775,-5.2141e-07,1.27995e-10,-1.24751e-14,1682.08,-29.249], Tmin=(979.983,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(31.9823,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CsJOC(O)H) + radical((O)CJOCH3)"""),
)

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 = (-57.5946,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (81.1214,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (62.1399,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-57.5946,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (59.701,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (101.397,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (51.1894,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (107.187,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (94.6077,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-14.344,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (23.6183,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (287.619,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (5.80559,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-32.6213,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (386.048,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (188.006,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-49.3102,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (22.0242,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (567.777,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (360.204,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CC[CH]CO[C]=O(874)'],
    products = ['butene1(127)', 'CO2(13)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['H(3)', 'CC=CCO[C]=O(2659)'],
    products = ['CC[CH]CO[C]=O(874)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(5.73208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2555 used for Cds-CsH_Cds-CsH;HJ
Exact match found for rate rule [Cds-CsH_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'CCC=CO[C]=O(2660)'],
    products = ['CC[CH]CO[C]=O(874)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2.182e+10,'cm^3/(mol*s)'), n=0.859, Ea=(6.76971,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2821 used for Cds-OsH_Cds-CsH;HJ
Exact match found for rate rule [Cds-OsH_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['[CH2][CH]CC(130)', 'CO2(13)'],
    products = ['CC[CH]CO[C]=O(874)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(23.3993,'m^3/(mol*s)'), n=2.021, Ea=(89.868,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;CJ]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 85.2 to 89.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction5',
    reactants = ['CH3(17)', 'C=CCO[C]=O(2483)'],
    products = ['CC[CH]CO[C]=O(874)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(532000,'cm^3/(mol*s)'), n=1.85, Ea=(23.8906,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2779 used for Cds-HH_Cds-Cs\O2s/H;CsJ-HHH
Exact match found for rate rule [Cds-HH_Cds-Cs\O2s/H;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CC[CH]CO[C]=O(874)'],
    products = ['C[CH]CCO[C]=O(2661)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(6.76e+09,'s^-1'), n=0.88, Ea=(158.992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 357 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CC[CH]CO[C]=O(874)'],
    products = ['CCC[CH]O[C]=O(2521)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(5.4e-20,'s^-1'), n=9.13, Ea=(108.784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 341 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['CC[CH]CO[C]=O(874)'],
    products = ['CC[CH][CH]OC=O(2662)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(5.8344e+08,'s^-1'), n=1.32036, Ea=(164.782,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_O;Y_rad_out;XH_out] for rate rule [R3H_SS_O;CO_rad_out;XH_out]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]CCCO[C]=O(2663)'],
    products = ['CC[CH]CO[C]=O(874)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.18e+10,'s^-1'), n=0.82, Ea=(146.858,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 186 used for R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R3H_SS_Cs;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 = 'reaction10',
    reactants = ['CC[CH]CO[C]=O(874)'],
    products = ['C[CH][CH]COC=O(2664)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(379583,'s^-1'), n=1.54051, Ea=(43.2505,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5HJ_3;CO_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C[CH]COC=O(2665)'],
    products = ['CC[CH]CO[C]=O(874)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1389.4,'s^-1'), n=2.18252, Ea=(73.6483,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;C_rad_out_2H;XH_out] for rate rule [R6HJ_2;C_rad_out_2H;CO_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2][CH]CC(130)', '[O][C]=O(669)'],
    products = ['CC[CH]CO[C]=O(874)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.49215e+07,'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
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction13',
    reactants = ['CC[CH]CO[C]=O(874)'],
    products = ['CCC=COC=O(879)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction14',
    reactants = ['CC[CH]CO[C]=O(874)'],
    products = ['CC=CCOC=O(2666)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction15',
    reactants = ['CH2(S)(23)', 'C[CH]CO[C]=O(930)'],
    products = ['CC[CH]CO[C]=O(874)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(215646,'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 3.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction16',
    reactants = ['CC[CH]CO[C]=O(874)'],
    products = ['[CH2]C(C)CO[C]=O(2667)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HH)CJ;CsJ;CH3] for rate rule [cCs(-HH)CJ;CsJ-CsH;CH3]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction17',
    reactants = ['CC[CH]CO[C]=O(874)'],
    products = ['CCC1COC1=O(2668)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Cpri_rad_out_single] for rate rule [R4_SSS;Y_rad_out;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CO(12)', 'CC[CH]C[O](1679)'],
    products = ['CC[CH]CO[C]=O(874)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""From training reaction 9 used for COm;O_rad/NonDe
Exact match found for rate rule [COm;O_rad/NonDe]
Euclidian distance = 0
family: R_Addition_COm"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[C]=O(361)', 'CC[CH]C[O](1679)'],
    products = ['CC[CH]CO[C]=O(874)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH]CC(144)', '[CH2]O[C]=O(2123)'],
    products = ['CC[CH]CO[C]=O(874)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/O;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '418',
    isomers = [
        'CC[CH]CO[C]=O(874)',
    ],
    reactants = [
        ('butene1(127)', 'CO2(13)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '418',
    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,
)

