species(
    label = 'C#CC([CH2])C(C)[O](27215)',
    structure = SMILES('C#CC([CH2])C(C)[O]'),
    E0 = (355.869,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,384.608,1701.52],'cm^-1')),
        HinderedRotor(inertia=(0.108839,'amu*angstrom^2'), symmetry=1, barrier=(11.425,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.10884,'amu*angstrom^2'), symmetry=1, barrier=(11.425,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.684238,'amu*angstrom^2'), symmetry=1, barrier=(71.824,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.684246,'amu*angstrom^2'), symmetry=1, barrier=(71.824,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.471386,0.0699776,-6.55402e-05,3.36584e-08,-6.89038e-12,42934.6,28.7411], Tmin=(100,'K'), Tmax=(1222.91,'K')), NASAPolynomial(coeffs=[14.1891,0.0238505,-7.41862e-06,1.13243e-09,-6.91296e-14,39673.6,-39.8149], Tmin=(1222.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(355.869,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CC(C)OJ) + radical(Isobutyl)"""),
)

species(
    label = 'CH3CHO(37)',
    structure = SMILES('CC=O'),
    E0 = (-178.765,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,180,1305.64,1305.66,1305.67,3976.84],'cm^-1')),
        HinderedRotor(inertia=(0.136163,'amu*angstrom^2'), symmetry=1, barrier=(3.13064,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.72946,-0.00319329,4.75349e-05,-5.74586e-08,2.19311e-11,-21572.9,4.10302], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.40411,0.0117231,-4.22631e-06,6.83725e-10,-4.09849e-14,-22593.1,-3.48079], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-178.765,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH3CHO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CH2CHCCH(26391)',
    structure = SMILES('C#CC=C'),
    E0 = (274.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,750,770,3400,2100,3010,987.5,1337.5,450,1655,2175,525],'cm^-1')),
        HinderedRotor(inertia=(1.46338,'amu*angstrom^2'), symmetry=1, barrier=(33.6459,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2968.28,'J/mol'), sigma=(5.18,'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=[2.87083,0.0182042,1.06711e-05,-2.72492e-08,1.19478e-11,33023.8,11.2934], Tmin=(100,'K'), Tmax=(955.249,'K')), NASAPolynomial(coeffs=[8.52653,0.0108962,-3.56564e-06,6.31243e-10,-4.51891e-14,31196.2,-19.6435], Tmin=(955.249,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(274.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""CH2CHCCH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]=C1CC1C(C)[O](29055)',
    structure = SMILES('[CH]=C1CC1C(C)[O]'),
    E0 = (436.398,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.989633,0.0529833,-7.01303e-06,-3.16972e-08,1.6691e-11,52606.8,25.1009], Tmin=(100,'K'), Tmax=(976.822,'K')), NASAPolynomial(coeffs=[15.9523,0.0226859,-8.05144e-06,1.47244e-09,-1.05906e-13,48205.9,-54.2984], Tmin=(976.822,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(436.398,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + ring(Methylene_cyclopropane) + radical(Cds_P) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH]=C1OC(C)C1[CH2](28565)',
    structure = SMILES('[CH]=C1OC(C)C1[CH2]'),
    E0 = (328.766,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.02866,0.0444971,3.76516e-05,-9.86009e-08,4.75044e-11,39668.1,21.6683], Tmin=(100,'K'), Tmax=(891.783,'K')), NASAPolynomial(coeffs=[21.6603,0.00874377,2.27107e-06,-7.45414e-10,5.40228e-14,33730.2,-88.1651], Tmin=(891.783,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.766,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(2methyleneoxetane) + radical(Isobutyl) + radical(Cds_P)"""),
)

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#CC(=C)C(C)[O](29056)',
    structure = SMILES('C#CC(=C)C(C)[O]'),
    E0 = (265.16,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,750,770,3400,2100,350,440,435,1725,1380,1390,370,380,2900,435,409.968,410.262],'cm^-1')),
        HinderedRotor(inertia=(0.155688,'amu*angstrom^2'), symmetry=1, barrier=(18.5884,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155704,'amu*angstrom^2'), symmetry=1, barrier=(18.5883,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.155688,'amu*angstrom^2'), symmetry=1, barrier=(18.5882,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1192,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.933111,0.0581099,-3.45765e-05,1.00167e-09,4.34839e-12,32010,25.4586], Tmin=(100,'K'), Tmax=(1021.08,'K')), NASAPolynomial(coeffs=[14.9121,0.0217819,-8.28871e-06,1.51829e-09,-1.06816e-13,28194.3,-46.9791], Tmin=(1021.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(265.16,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCtCs) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(CC(C)OJ)"""),
)

species(
    label = 'C#CC([CH2])C(C)=O(29057)',
    structure = SMILES('C#CC([CH2])C(C)=O'),
    E0 = (191.593,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2175,525,750,770,3400,2100,375,552.5,462.5,1710,1380,1390,370,380,2900,435,296.117],'cm^-1')),
        HinderedRotor(inertia=(0.127153,'amu*angstrom^2'), symmetry=1, barrier=(8.13859,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.129699,'amu*angstrom^2'), symmetry=1, barrier=(8.11262,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.131071,'amu*angstrom^2'), symmetry=1, barrier=(8.06152,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.969337,'amu*angstrom^2'), symmetry=1, barrier=(63.5584,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1192,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.707326,0.0766721,-0.000102967,8.02584e-08,-2.52735e-11,23157.9,24.9287], Tmin=(100,'K'), Tmax=(848.669,'K')), NASAPolynomial(coeffs=[9.2203,0.0312289,-1.32452e-05,2.39261e-09,-1.60233e-13,21904.5,-13.616], Tmin=(848.669,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(191.593,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Ct-CtCs) + group(Ct-CtH) + radical(CJC(C)C=O)"""),
)

species(
    label = 'C[CH][O](176)',
    structure = SMILES('C[CH][O]'),
    E0 = (157.6,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1642.51],'cm^-1')),
        HinderedRotor(inertia=(0.123965,'amu*angstrom^2'), symmetry=1, barrier=(2.85019,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65562,0.0114444,2.34936e-06,-4.83164e-09,1.17966e-12,18963.9,10.3625], Tmin=(100,'K'), Tmax=(1718.65,'K')), NASAPolynomial(coeffs=[6.06294,0.0136322,-6.35953e-06,1.18407e-09,-7.90642e-14,16985.9,-5.90233], Tmin=(1718.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(157.6,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CCsJOH) + radical(CCOJ)"""),
)

species(
    label = 'C2H(33)',
    structure = SMILES('[C]#C'),
    E0 = (557.301,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (25.0293,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.89868,0.0132988,-2.80733e-05,2.89485e-08,-1.07502e-11,67061.6,6.18548], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.6627,0.00382492,-1.36633e-06,2.13455e-10,-1.23217e-14,67168.4,3.92206], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(557.301,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(62.3585,'J/(mol*K)'), label="""C2H""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C=CC(C)[O](1661)',
    structure = SMILES('C=CC(C)[O]'),
    E0 = (41.0323,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,460.653,460.79],'cm^-1')),
        HinderedRotor(inertia=(0.0881408,'amu*angstrom^2'), symmetry=1, barrier=(13.2715,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0881192,'amu*angstrom^2'), symmetry=1, barrier=(13.2726,'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=[2.10805,0.0309456,1.3595e-05,-3.86994e-08,1.66088e-11,5012.63,19.9443], Tmin=(100,'K'), Tmax=(988.834,'K')), NASAPolynomial(coeffs=[11.3016,0.0192069,-7.20555e-06,1.35312e-09,-9.81465e-14,1950.16,-30.5978], Tmin=(988.834,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(41.0323,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH]=[C]C=C(4699)',
    structure = SMILES('[CH]=C=C[CH2]'),
    E0 = (451.584,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,3000,3100,440,815,1455,1000,180,1024.85,1025.53,1026.61],'cm^-1')),
        HinderedRotor(inertia=(0.00938781,'amu*angstrom^2'), symmetry=1, barrier=(7.01846,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.76805,0.020302,8.75519e-06,-2.87666e-08,1.37354e-11,54363.7,13.5565], Tmin=(100,'K'), Tmax=(915.031,'K')), NASAPolynomial(coeffs=[9.46747,0.00887314,-1.78262e-06,2.38534e-10,-1.6263e-14,52390.1,-22.2544], Tmin=(915.031,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(451.584,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=C=CJ) + radical(Allyl_P)"""),
)

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([CH2])C=O(26979)',
    structure = SMILES('C#CC([CH2])C=O'),
    E0 = (246.464,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,2782.5,750,1395,475,1775,1000,750,770,3400,2100,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.718944,'amu*angstrom^2'), symmetry=1, barrier=(16.5299,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.476468,'amu*angstrom^2'), symmetry=1, barrier=(10.9549,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.70346,'amu*angstrom^2'), symmetry=1, barrier=(62.1579,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (81.0926,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38307,0.0611577,-8.56871e-05,6.78678e-08,-2.13318e-11,29733.6,20.9105], Tmin=(100,'K'), Tmax=(879.553,'K')), NASAPolynomial(coeffs=[8.30862,0.023097,-9.5821e-06,1.6972e-09,-1.1177e-13,28769.2,-10.1689], Tmin=(879.553,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(246.464,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CJC(C)C=O)"""),
)

species(
    label = 'C#C[C](C)C(C)[O](29058)',
    structure = SMILES('[CH]=C=C(C)C(C)[O]'),
    E0 = (297.033,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,540,610,2055,3120,650,792.5,1650,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,220.531],'cm^-1')),
        HinderedRotor(inertia=(0.505429,'amu*angstrom^2'), symmetry=1, barrier=(15.2751,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.430589,'amu*angstrom^2'), symmetry=1, barrier=(15.2649,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.454438,'amu*angstrom^2'), symmetry=1, barrier=(15.293,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.528629,0.0687818,-5.98599e-05,2.75043e-08,-5.06695e-12,35856.1,27.8587], Tmin=(100,'K'), Tmax=(1307.42,'K')), NASAPolynomial(coeffs=[15.035,0.0243997,-8.93984e-06,1.53937e-09,-1.01979e-13,32063,-46.0142], Tmin=(1307.42,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(297.033,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CC(C)OJ) + radical(C=C=CJ)"""),
)

species(
    label = 'C#CC([CH2])[C](C)O(27786)',
    structure = SMILES('C#CC([CH2])[C](C)O'),
    E0 = (302.136,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.682221,0.075975,-8.2145e-05,4.15827e-08,-4.32262e-12,36455.5,27.6317], Tmin=(100,'K'), Tmax=(709.597,'K')), NASAPolynomial(coeffs=[11.7568,0.0276462,-9.78649e-06,1.60137e-09,-1.01273e-13,34528.8,-24.4984], Tmin=(709.597,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(302.136,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(C2CsJOH) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=[C]C(C)C(C)=O(25069)',
    structure = SMILES('[CH]=[C]C(C)C(C)=O'),
    E0 = (300.07,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,375,552.5,462.5,1710,3120,650,792.5,1650,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,180],'cm^-1')),
        HinderedRotor(inertia=(0.249375,'amu*angstrom^2'), symmetry=1, barrier=(5.73362,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.249424,'amu*angstrom^2'), symmetry=1, barrier=(5.73476,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.249392,'amu*angstrom^2'), symmetry=1, barrier=(5.73401,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.247578,'amu*angstrom^2'), symmetry=1, barrier=(5.6923,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.50459,0.0631106,-4.74831e-05,-7.95889e-09,2.81385e-11,36171.9,25.0753], Tmin=(100,'K'), Tmax=(527.818,'K')), NASAPolynomial(coeffs=[6.43216,0.0392767,-1.81412e-05,3.47106e-09,-2.42658e-13,35463.6,2.66877], Tmin=(527.818,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(300.07,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_S)"""),
)

species(
    label = 'C#C[C]([CH2])C(C)O(27787)',
    structure = SMILES('[CH]=C=C([CH2])C(C)O'),
    E0 = (218.171,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.493309,0.0688382,-5.24974e-05,1.35994e-08,1.46512e-12,26373.6,28.4542], Tmin=(100,'K'), Tmax=(975.973,'K')), NASAPolynomial(coeffs=[16.1424,0.0221805,-7.65317e-06,1.31829e-09,-8.97312e-14,22486.4,-50.9281], Tmin=(975.973,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(218.171,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ) + radical(Allyl_P)"""),
)

species(
    label = 'C#CC([CH2])C([CH2])O(26527)',
    structure = SMILES('C#CC([CH2])C([CH2])O'),
    E0 = (337.097,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,283.786],'cm^-1')),
        HinderedRotor(inertia=(0.00209405,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00209922,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.147656,'amu*angstrom^2'), symmetry=1, barrier=(8.42456,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.32971,'amu*angstrom^2'), symmetry=1, barrier=(75.9643,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.3299,'amu*angstrom^2'), symmetry=1, barrier=(75.9629,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3829.04,'J/mol'), sigma=(6.57805,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=598.09 K, Pc=30.52 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.508899,0.0748716,-7.55395e-05,3.64921e-08,-5.00133e-12,40671.1,29.4412], Tmin=(100,'K'), Tmax=(837.637,'K')), NASAPolynomial(coeffs=[13.9899,0.0236927,-7.52394e-06,1.16864e-09,-7.25831e-14,37949.7,-35.972], Tmin=(837.637,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(337.097,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(CJCO)"""),
)

species(
    label = 'C#CC(C)C([CH2])[O](27788)',
    structure = SMILES('C#CC(C)C([CH2])[O]'),
    E0 = (362.375,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,438.112,438.543],'cm^-1')),
        HinderedRotor(inertia=(0.183209,'amu*angstrom^2'), symmetry=1, barrier=(24.9937,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0678838,'amu*angstrom^2'), symmetry=1, barrier=(9.25567,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0678681,'amu*angstrom^2'), symmetry=1, barrier=(9.2569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.564991,'amu*angstrom^2'), symmetry=1, barrier=(76.8923,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.401584,0.0722805,-6.8513e-05,3.46721e-08,-6.98652e-12,43719,27.845], Tmin=(100,'K'), Tmax=(1207.52,'K')), NASAPolynomial(coeffs=[15.0689,0.023693,-8.15586e-06,1.34863e-09,-8.72387e-14,40176.9,-45.682], Tmin=(1207.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(362.375,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CJCO) + radical(CC(C)OJ)"""),
)

species(
    label = '[C]#CC(C)C(C)[O](29059)',
    structure = SMILES('[C]#CC(C)C(C)[O]'),
    E0 = (487.93,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,326.597,326.598,2960.98],'cm^-1')),
        HinderedRotor(inertia=(0.162358,'amu*angstrom^2'), symmetry=1, barrier=(12.2893,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.00551,'amu*angstrom^2'), symmetry=1, barrier=(76.1097,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.162356,'amu*angstrom^2'), symmetry=1, barrier=(12.2892,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.00551,'amu*angstrom^2'), symmetry=1, barrier=(76.1098,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.712074,0.0690582,-6.59396e-05,3.55977e-08,-7.82122e-12,58805.6,26.8382], Tmin=(100,'K'), Tmax=(1099.79,'K')), NASAPolynomial(coeffs=[11.9964,0.0280163,-9.96285e-06,1.66593e-09,-1.07997e-13,56323.5,-28.6757], Tmin=(1099.79,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(487.93,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CC(C)OJ) + radical(Acetyl)"""),
)

species(
    label = '[C]#CC([CH2])C(C)O(27790)',
    structure = SMILES('[C]#CC([CH2])C(C)O'),
    E0 = (462.651,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,194.093,194.246],'cm^-1')),
        HinderedRotor(inertia=(0.440162,'amu*angstrom^2'), symmetry=1, barrier=(11.7241,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.450856,'amu*angstrom^2'), symmetry=1, barrier=(11.7242,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.08966,'amu*angstrom^2'), symmetry=1, barrier=(73.7489,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0132275,'amu*angstrom^2'), symmetry=1, barrier=(73.8176,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0132363,'amu*angstrom^2'), symmetry=1, barrier=(73.8517,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.834199,0.0711263,-6.91362e-05,2.86748e-08,1.09088e-13,55757.1,28.4012], Tmin=(100,'K'), Tmax=(729.593,'K')), NASAPolynomial(coeffs=[11.6122,0.0268825,-8.69724e-06,1.33974e-09,-8.1435e-14,53789.2,-22.9063], Tmin=(729.593,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(462.651,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Acetyl) + radical(Isobutyl)"""),
)

species(
    label = 'CC([O])C1[C]=CC1(29027)',
    structure = SMILES('CC([O])C1[C]=CC1'),
    E0 = (399.311,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38187,0.0431304,1.56285e-05,-5.08522e-08,2.23405e-11,48133.2,24.8881], Tmin=(100,'K'), Tmax=(982.817,'K')), NASAPolynomial(coeffs=[14.3641,0.024829,-9.14826e-06,1.70794e-09,-1.23935e-13,43913.4,-46.0041], Tmin=(982.817,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(399.311,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(CC(C)OJ) + radical(cyclobutene-vinyl)"""),
)

species(
    label = '[CH2]C1[C]=COC1C(28544)',
    structure = SMILES('[CH2]C1[C]=COC1C'),
    E0 = (246.225,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.45054,0.0340436,6.11985e-05,-1.19165e-07,5.39976e-11,29726.6,20.2616], Tmin=(100,'K'), Tmax=(893.012,'K')), NASAPolynomial(coeffs=[20.003,0.0101371,1.92556e-06,-6.884e-10,4.97403e-14,24052.8,-80.3591], Tmin=(893.012,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(246.225,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(2,3-Dihydrofuran) + radical(Isobutyl) + radical(Cds_S)"""),
)

species(
    label = 'C#CC(=C)C(C)O(27793)',
    structure = SMILES('C#CC(=C)C(C)O'),
    E0 = (34.7992,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.76451,0.0621727,-4.07246e-05,6.34771e-09,2.61313e-12,4309.68,26.2555], Tmin=(100,'K'), Tmax=(1027.18,'K')), NASAPolynomial(coeffs=[15.0104,0.0235184,-8.84204e-06,1.5981e-09,-1.11164e-13,495.628,-47.1746], Tmin=(1027.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(34.7992,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCtCs) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH)"""),
)

species(
    label = 'C#CC(C)C(C)=O(29060)',
    structure = SMILES('C#CC(C)C(C)=O'),
    E0 = (-18.9174,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.1127,0.065183,-6.17409e-05,3.49114e-08,-8.39873e-12,-2172.69,23.1274], Tmin=(100,'K'), Tmax=(983.621,'K')), NASAPolynomial(coeffs=[8.81129,0.0338758,-1.39982e-05,2.55288e-09,-1.74377e-13,-3687.19,-13.8867], Tmin=(983.621,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-18.9174,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Ct-CtCs) + group(Ct-CtH)"""),
)

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#CC([CH2])C[O](26479)',
    structure = SMILES('C#CC([CH2])C[O]'),
    E0 = (387.636,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,750,770,3400,2100,2175,525,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.296829,'amu*angstrom^2'), symmetry=1, barrier=(6.82467,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0259015,'amu*angstrom^2'), symmetry=1, barrier=(65.2663,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0259307,'amu*angstrom^2'), symmetry=1, barrier=(65.2878,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3666,'J/mol'), sigma=(6.23254,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=572.62 K, Pc=34.36 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.65594,0.054597,-6.64663e-05,5.12778e-08,-1.60921e-11,46703.4,23.6456], Tmin=(100,'K'), Tmax=(908.831,'K')), NASAPolynomial(coeffs=[6.05667,0.0280814,-1.09074e-05,1.87035e-09,-1.20976e-13,46198.6,4.45916], Tmin=(908.831,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(387.636,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CtCsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(CCOJ)"""),
)

species(
    label = 'C#C[CH]CC(C)[O](27231)',
    structure = SMILES('C#C[CH]CC(C)[O]'),
    E0 = (306.122,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,374.452,374.487,374.553],'cm^-1')),
        HinderedRotor(inertia=(0.00120219,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0721652,'amu*angstrom^2'), symmetry=1, barrier=(7.18241,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.768161,'amu*angstrom^2'), symmetry=1, barrier=(76.4321,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.768038,'amu*angstrom^2'), symmetry=1, barrier=(76.4331,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3806.13,'J/mol'), sigma=(6.54554,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=594.51 K, Pc=30.8 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.570647,0.0701303,-6.64419e-05,3.48881e-08,-7.37471e-12,36945.9,26.721], Tmin=(100,'K'), Tmax=(1148.47,'K')), NASAPolynomial(coeffs=[13.2425,0.0259954,-8.79773e-06,1.42659e-09,-9.07558e-14,34035.3,-36.1676], Tmin=(1148.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(306.122,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl) + radical(CC(C)OJ)"""),
)

species(
    label = 'C#CC[CH]C(C)[O](29048)',
    structure = SMILES('C#CC[CH]C(C)[O]'),
    E0 = (359.813,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,490.12,490.129,490.13],'cm^-1')),
        HinderedRotor(inertia=(0.0116562,'amu*angstrom^2'), symmetry=1, barrier=(1.98719,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.679506,'amu*angstrom^2'), symmetry=1, barrier=(15.6232,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0116578,'amu*angstrom^2'), symmetry=1, barrier=(1.9874,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.42372,'amu*angstrom^2'), symmetry=1, barrier=(78.718,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.791146,0.063765,-4.81175e-05,1.58974e-08,-8.93154e-13,43397,28.5889], Tmin=(100,'K'), Tmax=(1019.47,'K')), NASAPolynomial(coeffs=[13.3858,0.0258709,-9.31537e-06,1.60966e-09,-1.08065e-13,40230.3,-35.3527], Tmin=(1019.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(359.813,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CC(C)OJ) + radical(CCJCO)"""),
)

species(
    label = 'C#CC1COC1C(28437)',
    structure = SMILES('C#CC1COC1C'),
    E0 = (104.457,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1271,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.56964,0.0395569,3.24771e-05,-8.02883e-08,3.87157e-11,12664.2,19.9358], Tmin=(100,'K'), Tmax=(864.278,'K')), NASAPolynomial(coeffs=[14.5375,0.0195315,-2.17532e-06,-2.08908e-11,1.13313e-14,8928.96,-49.3761], Tmin=(864.278,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(104.457,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CtCsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Oxetane)"""),
)

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 = '[CH]=C=CC(C)[O](29028)',
    structure = SMILES('[CH]=C=CC(C)[O]'),
    E0 = (336.088,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.855147,'amu*angstrom^2'), symmetry=1, barrier=(19.6615,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.85531,'amu*angstrom^2'), symmetry=1, barrier=(19.6653,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1005,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.49264,0.047426,-2.49313e-05,-4.64317e-09,6.21367e-12,40519.2,23.6384], Tmin=(100,'K'), Tmax=(969.211,'K')), NASAPolynomial(coeffs=[12.9425,0.0177095,-6.08259e-06,1.06145e-09,-7.34534e-14,37476,-35.4918], Tmin=(969.211,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(336.088,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CC(C)OJ) + radical(C=C=CJ)"""),
)

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 = 'C#CC([CH2])[CH]C(26623)',
    structure = SMILES('C#CC([CH2])[CH]C'),
    E0 = (492.52,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,366.19],'cm^-1')),
        HinderedRotor(inertia=(0.742691,'amu*angstrom^2'), symmetry=1, barrier=(70.6816,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0965044,'amu*angstrom^2'), symmetry=1, barrier=(9.18265,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0306848,'amu*angstrom^2'), symmetry=1, barrier=(70.6818,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00398635,'amu*angstrom^2'), symmetry=1, barrier=(9.18254,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.39689,0.0531739,-4.12762e-05,1.88072e-08,-3.60715e-12,59333.6,25.81], Tmin=(100,'K'), Tmax=(1228.83,'K')), NASAPolynomial(coeffs=[9.39087,0.0271524,-9.51233e-06,1.57457e-09,-1.01237e-13,57369,-14.4036], Tmin=(1228.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(492.52,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CtCsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + 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 = (355.869,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (436.398,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (477.912,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (492.558,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (474.827,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (449.477,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (617.994,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (355.869,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (414.68,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (500.375,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (521.539,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (473.808,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (431.149,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (494.547,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (445.219,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (583.972,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (506.949,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (609.184,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (486.549,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (414.445,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (419.269,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (419.269,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (807.498,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (515.804,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (605.414,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (364.153,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (717.651,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (735.525,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C#CC([CH2])C(C)[O](27215)'],
    products = ['CH3CHO(37)', 'CH2CHCCH(26391)'],
    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 = ['C#CC([CH2])C(C)[O](27215)'],
    products = ['[CH]=C1CC1C(C)[O](29055)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.881e+08,'s^-1'), n=1.062, Ea=(80.5299,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 18 used for R4_S_T;triplebond_intra_H;radadd_intra_cs2H
Exact match found for rate rule [R4_S_T;triplebond_intra_H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 78.7 to 80.5 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['C#CC([CH2])C(C)[O](27215)'],
    products = ['[CH]=C1OC(C)C1[CH2](28565)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2.724e+10,'s^-1'), n=0.478, Ea=(122.043,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_O] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C#CC(=C)C(C)[O](29056)'],
    products = ['C#CC([CH2])C(C)[O](27215)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(9.17e+07,'cm^3/(mol*s)'), n=1.64, Ea=(15.6063,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2632 used for Cds-CtCs_Cds-HH;HJ
Exact match found for rate rule [Cds-CtCs_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', 'C#CC([CH2])C(C)=O(29057)'],
    products = ['C#CC([CH2])C(C)[O](27215)'],
    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 = ['C[CH][O](176)', 'CH2CHCCH(26391)'],
    products = ['C#CC([CH2])C(C)[O](27215)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00294841,'m^3/(mol*s)'), n=2.48333, Ea=(17.6885,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CtH_Cds-HH;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C2H(33)', 'C=CC(C)[O](1661)'],
    products = ['C#CC([CH2])C(C)[O](27215)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.00168615,'m^3/(mol*s)'), n=2.52599, Ea=(19.6608,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-HH;CJ] for rate rule [Cds-CsH_Cds-HH;CtJ_Ct]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['CH3CHO(37)', '[CH]=[C]C=C(4699)'],
    products = ['C#CC([CH2])C(C)[O](27215)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(0.0201871,'m^3/(mol*s)'), n=2.2105, Ea=(83.05,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsH_O;YJ] for rate rule [CO-CsH_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond
Ea raised from 79.3 to 83.0 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction9',
    reactants = ['CH3(17)', 'C#CC([CH2])C=O(26979)'],
    products = ['C#CC([CH2])C(C)[O](27215)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2.61258,'m^3/(mol*s)'), n=1.485, Ea=(32.0285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CsJ-HHH] for rate rule [CO-CsH_O;CsJ-HHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C#C[C](C)C(C)[O](29058)'],
    products = ['C#CC([CH2])C(C)[O](27215)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(2.307e+09,'s^-1'), n=1.31, Ea=(203.342,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 163 used for R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H
Exact match found for rate rule [R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C#CC([CH2])C(C)[O](27215)'],
    products = ['C#CC([CH2])[C](C)O(27786)'],
    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 = ['C#CC([CH2])C(C)[O](27215)'],
    products = ['[CH]=[C]C(C)C(C)=O(25069)'],
    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 = ['C#CC([CH2])C(C)[O](27215)'],
    products = ['C#C[C]([CH2])C(C)O(27787)'],
    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 = 'reaction13',
    reactants = ['C#CC([CH2])C(C)[O](27215)'],
    products = ['C#CC([CH2])C([CH2])O(26527)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(62433.6,'s^-1'), n=2.54422, Ea=(138.678,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;Y_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;O_rad_out;Cs_H_out] for rate rule [R3H_SS_Cs;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C#CC(C)C([CH2])[O](27788)'],
    products = ['C#CC([CH2])C(C)[O](27215)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(114000,'s^-1'), n=1.74, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 109 used for R4H_SSS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[C]#CC(C)C(C)[O](29059)'],
    products = ['C#CC([CH2])C(C)[O](27215)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.39293e+07,'s^-1'), n=1.32074, Ea=(96.0416,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Y_rad_out;Cs_H_out_2H] for rate rule [R4H_TSS;Ct_rad_out;Cs_H_out_2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[C]#CC([CH2])C(C)O(27790)'],
    products = ['C#CC([CH2])C(C)[O](27215)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(380071,'s^-1'), n=1.62386, Ea=(44.2978,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;XH_out] for rate rule [R5H_TSSS;Ct_rad_out;O_H_out]
Euclidian distance = 2.44948974278
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C[CH][O](176)', '[CH]=[C]C=C(4699)'],
    products = ['C#CC([CH2])C(C)[O](27215)'],
    transitionState = 'TS18',
    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 = 'reaction19',
    reactants = ['C#CC([CH2])C(C)[O](27215)'],
    products = ['CC([O])C1[C]=CC1(29027)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(3.27074e+08,'s^-1'), n=0.924088, Ea=(130.68,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_cs2H] for rate rule [R4_S_T;triplebond_intra_H;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C#CC([CH2])C(C)[O](27215)'],
    products = ['[CH2]C1[C]=COC1C(28544)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(3.47e+11,'s^-1'), n=0.15, Ea=(58.576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction21',
    reactants = ['C#CC([CH2])C(C)[O](27215)'],
    products = ['C#CC(=C)C(C)O(27793)'],
    transitionState = 'TS21',
    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 = 'reaction22',
    reactants = ['C#CC([CH2])C(C)[O](27215)'],
    products = ['C#CC(C)C(C)=O(29060)'],
    transitionState = 'TS22',
    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 = 'reaction23',
    reactants = ['CH2(S)(23)', 'C#CC([CH2])C[O](26479)'],
    products = ['C#CC([CH2])C(C)[O](27215)'],
    transitionState = 'TS23',
    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 = 'reaction22',
    reactants = ['C#CC([CH2])C(C)[O](27215)'],
    products = ['C#C[CH]CC(C)[O](27231)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C#CC[CH]C(C)[O](29048)'],
    products = ['C#CC([CH2])C(C)[O](27215)'],
    transitionState = 'TS25',
    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;C] for rate rule [cCs(-HH)CJ;CsJ-CsH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction26',
    reactants = ['C#CC([CH2])C(C)[O](27215)'],
    products = ['C#CC1COC1C(28437)'],
    transitionState = 'TS26',
    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 = 'reaction27',
    reactants = ['CH2(19)', '[CH]=C=CC(C)[O](29028)'],
    products = ['C#CC([CH2])C(C)[O](27215)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H/OneDeC;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction28',
    reactants = ['O(4)', 'C#CC([CH2])[CH]C(26623)'],
    products = ['C#CC([CH2])C(C)[O](27215)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/NonDeC;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '4585',
    isomers = [
        'C#CC([CH2])C(C)[O](27215)',
    ],
    reactants = [
        ('CH3CHO(37)', 'CH2CHCCH(26391)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4585',
    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,
)

