species(
    label = 'C#C[CH]CC[C](O)C(=O)CC(29689)',
    structure = SMILES('C#C[CH]CCC(O)=C([O])CC'),
    E0 = (2.24988,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,325,375,415,465,420,450,1700,1750,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.5816,0.129806,-0.000136622,7.40012e-08,-1.55322e-11,520.336,44.9195], Tmin=(100,'K'), Tmax=(1231.54,'K')), NASAPolynomial(coeffs=[26.7278,0.0295261,-8.28994e-06,1.17937e-09,-6.90462e-14,-6313.25,-101.02], Tmin=(1231.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(2.24988,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=C(C)OJ) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C=C(O)C(=O)CC(4626)',
    structure = SMILES('C=C(O)C(=O)CC'),
    E0 = (-358.468,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,375,552.5,462.5,1710,332.629,332.633],'cm^-1')),
        HinderedRotor(inertia=(0.152178,'amu*angstrom^2'), symmetry=1, barrier=(11.9524,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152152,'amu*angstrom^2'), symmetry=1, barrier=(11.9478,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152157,'amu*angstrom^2'), symmetry=1, barrier=(11.9534,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.152209,'amu*angstrom^2'), symmetry=1, barrier=(11.954,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4071.48,'J/mol'), sigma=(6.49965,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=635.96 K, Pc=33.65 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.785843,0.0702816,-6.54766e-05,3.23543e-08,-6.53762e-12,-42997.7,22.9463], Tmin=(100,'K'), Tmax=(1175.98,'K')), NASAPolynomial(coeffs=[12.9689,0.0288414,-1.26178e-05,2.38822e-09,-1.6711e-13,-45863,-37.8049], Tmin=(1175.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-358.468,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsHH)"""),
)

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 = '[CH2]C(O)=C([O])CC(4557)',
    structure = SMILES('[CH2]C(O)=C([O])CC'),
    E0 = (-184.943,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,402.631,402.631],'cm^-1')),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100034,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100035,'amu*angstrom^2'), symmetry=1, barrier=(11.5078,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.116,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4303.36,'J/mol'), sigma=(7.05412,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=672.18 K, Pc=27.82 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.516209,0.0797578,-7.96062e-05,3.90546e-08,-7.19184e-12,-22064.1,30.4076], Tmin=(100,'K'), Tmax=(1528.49,'K')), NASAPolynomial(coeffs=[20.9225,0.0119894,-1.65417e-06,6.23996e-11,2.30461e-15,-27255.3,-77.6604], Tmin=(1528.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-184.943,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C#CC1CCC1(O)[C]([O])CC(30425)',
    structure = SMILES('C#CC1CCC1(O)[C]([O])CC'),
    E0 = (223.796,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.07544,0.117727,-0.000106808,5.02907e-08,-9.36274e-12,27148.6,41.2677], Tmin=(100,'K'), Tmax=(1307.03,'K')), NASAPolynomial(coeffs=[24.862,0.0352886,-1.21974e-05,2.03349e-09,-1.32405e-13,20107,-95.9027], Tmin=(1307.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(223.796,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CtCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutane) + radical(C2CsJOH) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH]=C1[CH]CCC(O)=C(CC)O1(30426)',
    structure = SMILES('[CH]C1=CCCC(O)=C(CC)O1'),
    E0 = (30.096,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.903601,0.0466048,0.000190274,-3.25744e-07,1.42213e-10,3853.58,40.936], Tmin=(100,'K'), Tmax=(909.392,'K')), NASAPolynomial(coeffs=[47.8391,-0.00739064,1.47623e-05,-3.12047e-09,2.00542e-13,-11644.2,-226.057], Tmin=(909.392,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(30.096,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(540.441,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cycloheptane) + radical(AllylJ2_triplet)"""),
)

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=CCC(O)=C([O])CC(30427)',
    structure = SMILES('C#CC=CCC(O)=C([O])CC'),
    E0 = (-32.6757,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,750,770,3400,2100,325,375,415,465,420,450,1700,1750,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (151.182,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.90846,0.113858,-8.79492e-05,1.81294e-08,5.31159e-12,-3702.8,41.8932], Tmin=(100,'K'), Tmax=(970.875,'K')), NASAPolynomial(coeffs=[27.6771,0.0274028,-9.12564e-06,1.59894e-09,-1.12523e-13,-11117.7,-108.567], Tmin=(970.875,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-32.6757,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(507.183,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C2H5(29)',
    structure = SMILES('C[CH2]'),
    E0 = (107.874,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1190.6,1642.82,1642.96,3622.23,3622.39],'cm^-1')),
        HinderedRotor(inertia=(0.866817,'amu*angstrom^2'), symmetry=1, barrier=(19.9298,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (29.0611,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2097.75,'J/mol'), sigma=(4.302,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.24186,-0.00356905,4.82667e-05,-5.85401e-08,2.25805e-11,12969,4.44704], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.32196,0.0123931,-4.39681e-06,7.0352e-10,-4.18435e-14,12175.9,0.171104], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(107.874,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""C2H5""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C#C[CH]CCC(O)=C=O(30428)',
    structure = SMILES('C#C[CH]CCC(O)=C=O'),
    E0 = (106.467,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2120,512.5,787.5,3025,407.5,1350,352.5,3615,1277.5,1000,2175,525,750,770,3400,2100,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (123.129,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.59042,0.0965853,-0.000104805,5.03271e-08,-6.32437e-12,12974.6,30.9752], Tmin=(100,'K'), Tmax=(855.323,'K')), NASAPolynomial(coeffs=[20.3962,0.0190413,-4.94424e-06,6.5379e-10,-3.66378e-14,8630.96,-71.3989], Tmin=(855.323,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(106.467,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cdd-O2d)CsHH) + group(Cs-CtCsHH) + group(Cds-(Cdd-O2d)CsOs) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#CC[CH]CC(O)=C([O])CC(30429)',
    structure = SMILES('C#CC[CH]CC(O)=C([O])CC'),
    E0 = (50.4979,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,325,375,415,465,420,450,1700,1750,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.8257,0.123474,-0.000130884,7.43974e-08,-1.68374e-11,6287.3,44.9365], Tmin=(100,'K'), Tmax=(1077.96,'K')), NASAPolynomial(coeffs=[20.6859,0.0399411,-1.46477e-05,2.51179e-09,-1.65958e-13,1433.93,-65.3591], Tmin=(1077.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(50.4979,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Ct-CtCs) + group(Ct-CtH) + radical(RCCJCC) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C#CCC[CH]C(O)=C([O])CC(30430)',
    structure = SMILES('C#CCC[CH]C(O)=C([O])CC'),
    E0 = (55.9417,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,325,375,415,465,420,450,1700,1750,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.55723,0.125665,-0.000125653,6.39356e-08,-1.25898e-11,6980.1,47.4969], Tmin=(100,'K'), Tmax=(1318.18,'K')), NASAPolynomial(coeffs=[27.8234,0.0278462,-7.93693e-06,1.16132e-09,-6.99557e-14,-540.273,-105.61], Tmin=(1318.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(55.9417,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Ct-CtCs) + group(Ct-CtH) + radical(CCJCO) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C#C[CH]CCC(O)=C(O)[CH]C(30431)',
    structure = SMILES('C#C[CH]CCC(O)=C(O)[CH]C'),
    E0 = (64.3471,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,3580,3650,1210,1345,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,325,375,415,465,420,450,1700,1750,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.23654,0.134192,-0.000139855,7.22008e-08,-1.4103e-11,8021.08,48.2702], Tmin=(100,'K'), Tmax=(1408.25,'K')), NASAPolynomial(coeffs=[31.2463,0.0213727,-3.84282e-06,3.12513e-10,-9.53625e-15,-216.125,-124.658], Tmin=(1408.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(64.3471,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Ct-CtCs) + group(Ct-CtH) + radical(CCJCO) + radical(Sec_Propargyl)"""),
)

species(
    label = '[C]#CCCCC(O)=C([O])CC(30432)',
    structure = SMILES('[C]#CCCCC(O)=C([O])CC'),
    E0 = (193.183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2175,525,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.11552,0.12726,-0.000132172,6.88706e-08,-1.3074e-11,23461.3,44.154], Tmin=(100,'K'), Tmax=(944.267,'K')), NASAPolynomial(coeffs=[23.3606,0.0354183,-1.18182e-05,1.92987e-09,-1.24867e-13,17933.3,-81.0877], Tmin=(944.267,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(193.183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=C(C)OJ) + radical(Acetyl)"""),
)

species(
    label = 'C#C[CH]CCC(O)=C(O)C[CH2](30433)',
    structure = SMILES('C#C[CH]CCC(O)=C(O)C[CH2]'),
    E0 = (69.6914,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3580,3650,1210,1345,900,1100,2175,525,750,770,3400,2100,325,375,415,465,420,450,1700,1750,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.10255,0.136773,-0.000147451,7.93994e-08,-1.6309e-11,8654.31,47.0747], Tmin=(100,'K'), Tmax=(1304.41,'K')), NASAPolynomial(coeffs=[30.3872,0.0236196,-5.30547e-06,6.05067e-10,-2.95668e-14,807.048,-119.984], Tmin=(1304.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(69.6914,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Ct-CtCs) + group(Ct-CtH) + radical(RCCJ) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#C[CH]CCC([O])=C(O)CC(30434)',
    structure = SMILES('C#C[CH]CCC([O])=C(O)CC'),
    E0 = (2.24988,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,325,375,415,465,420,450,1700,1750,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.5816,0.129806,-0.000136622,7.40012e-08,-1.55322e-11,520.336,44.9195], Tmin=(100,'K'), Tmax=(1231.54,'K')), NASAPolynomial(coeffs=[26.7278,0.0295261,-8.28994e-06,1.17937e-09,-6.90462e-14,-6313.25,-101.02], Tmin=(1231.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(2.24988,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=C(C)OJ) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#C[CH]C[CH]C(O)=C(O)CC(30435)',
    structure = SMILES('C#C[CH]C[CH]C(O)=C(O)CC'),
    E0 = (64.3471,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.23654,0.134192,-0.000139855,7.22008e-08,-1.4103e-11,8021.08,48.2702], Tmin=(100,'K'), Tmax=(1408.25,'K')), NASAPolynomial(coeffs=[31.2463,0.0213727,-3.84282e-06,3.12513e-10,-9.53625e-15,-216.125,-124.658], Tmin=(1408.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(64.3471,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Ct-CtCs) + group(Ct-CtH) + radical(CCJCO) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#CCCCC([O])=C([O])CC(30436)',
    structure = SMILES('C#CCCCC([O])=C([O])CC'),
    E0 = (-6.15556,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.88551,0.121084,-0.00012179,6.50468e-08,-1.37911e-11,-521.303,44.0863], Tmin=(100,'K'), Tmax=(1150.4,'K')), NASAPolynomial(coeffs=[22.0074,0.0380069,-1.34657e-05,2.27128e-09,-1.48889e-13,-6018.56,-74.5309], Tmin=(1150.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.15556,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=C(C)OJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C#C[CH][CH]CC(O)=C(O)CC(30437)',
    structure = SMILES('[CH]=C=C[CH]CC(O)=C(O)CC'),
    E0 = (12.0798,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3580,3650,1210,1345,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.19367,0.131523,-0.000130659,6.39908e-08,-1.19263e-11,1734.64,46.0866], Tmin=(100,'K'), Tmax=(1453.69,'K')), NASAPolynomial(coeffs=[32.0772,0.022208,-5.20835e-06,6.56092e-10,-3.63223e-14,-7224.24,-132.813], Tmin=(1453.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(12.0798,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(Allyl_S) + radical(C=C=CJ)"""),
)

species(
    label = 'C#CCCCC(O)=C([O])[CH]C(30438)',
    structure = SMILES('C#CCCCC(O)=C([O])[CH]C'),
    E0 = (55.9417,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,325,375,415,465,420,450,1700,1750,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.55723,0.125665,-0.000125653,6.39356e-08,-1.25898e-11,6980.1,47.4969], Tmin=(100,'K'), Tmax=(1318.18,'K')), NASAPolynomial(coeffs=[27.8234,0.0278462,-7.93693e-06,1.16132e-09,-6.99557e-14,-540.273,-105.61], Tmin=(1318.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(55.9417,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=C(C)OJ) + radical(CCJCO)"""),
)

species(
    label = 'C#CCCCC(O)=C([O])C[CH2](30439)',
    structure = SMILES('C#CCCCC(O)=C([O])C[CH2]'),
    E0 = (61.286,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2175,525,750,770,3400,2100,325,375,415,465,420,450,1700,1750,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.14683,0.124999,-0.00012201,5.68268e-08,-8.8391e-12,7601.41,45.3098], Tmin=(100,'K'), Tmax=(971.139,'K')), NASAPolynomial(coeffs=[24.9303,0.0333717,-1.12206e-05,1.87253e-09,-1.24018e-13,1403.91,-89.3599], Tmin=(971.139,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(61.286,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=C(C)OJ) + radical(RCCJ)"""),
)

species(
    label = '[C]#C[CH]CCC(O)=C(O)CC(30440)',
    structure = SMILES('[C]#C[CH]CCC(O)=C(O)CC'),
    E0 = (201.589,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3580,3650,1210,1345,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,325,375,415,465,420,450,1700,1750,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.35759,0.130503,-0.00012719,5.10332e-08,-2.82074e-12,24483.3,43.3662], Tmin=(100,'K'), Tmax=(883.983,'K')), NASAPolynomial(coeffs=[27.1085,0.0285982,-7.60234e-06,1.06497e-09,-6.38645e-14,18045.8,-102.103], Tmin=(883.983,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(201.589,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Ct-CtCs) + group(Ct-CtH) + radical(Acetyl) + radical(Sec_Propargyl)"""),
)

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 = 'CCC([O])=[C]O(4619)',
    structure = SMILES('CCC([O])=[C]O'),
    E0 = (-62.324,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,350,440,435,1725,1685,370,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,297.522,297.522],'cm^-1')),
        HinderedRotor(inertia=(0.185706,'amu*angstrom^2'), symmetry=1, barrier=(11.6652,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.185707,'amu*angstrom^2'), symmetry=1, barrier=(11.6652,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.185706,'amu*angstrom^2'), symmetry=1, barrier=(11.6652,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.423469,0.0614354,-6.11557e-05,2.97291e-08,-5.38234e-12,-7352.28,27.4708], Tmin=(100,'K'), Tmax=(1581.22,'K')), NASAPolynomial(coeffs=[17.1254,0.00842786,-6.66531e-07,-7.63516e-11,1.03047e-14,-11289.4,-56.5069], Tmin=(1581.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-62.324,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(C=CJO) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]=C=CC[CH2](26618)',
    structure = SMILES('C#C[CH]C[CH2]'),
    E0 = (477.258,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,750,770,3400,2100,2175,525,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,180],'cm^-1')),
        HinderedRotor(inertia=(0.0141456,'amu*angstrom^2'), symmetry=1, barrier=(6.90141,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.94797,'amu*angstrom^2'), symmetry=1, barrier=(67.7796,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0405762,'amu*angstrom^2'), symmetry=1, barrier=(67.6916,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (66.1011,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.76795,0.0430915,-3.64272e-05,1.77221e-08,-3.47093e-12,57486.3,19.7996], Tmin=(100,'K'), Tmax=(1346.56,'K')), NASAPolynomial(coeffs=[9.46877,0.0175599,-5.02768e-06,7.11764e-10,-4.08662e-14,55653.2,-18.7496], Tmin=(1346.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(477.258,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl) + radical(RCCJ)"""),
)

species(
    label = 'C#C[CH]CCC1(O)O[C]1CC(30441)',
    structure = SMILES('C#C[CH]CCC1(O)O[C]1CC'),
    E0 = (149.279,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.60844,0.137536,-0.000145807,7.75072e-08,-1.53304e-11,18253.6,45.579], Tmin=(100,'K'), Tmax=(1459.94,'K')), NASAPolynomial(coeffs=[29.3428,0.0219641,-1.07829e-06,-4.47685e-10,5.0523e-14,11327.6,-116.629], Tmin=(1459.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(149.279,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Ethylene_oxide) + radical(C2CsJO) + radical(Sec_Propargyl)"""),
)

species(
    label = 'CCC([O])=C(O)CCC1[C]=C1(30442)',
    structure = SMILES('CCC([O])=C(O)CCC1[C]=C1'),
    E0 = (175.758,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.19524,0.126914,-0.0001301,6.85879e-08,-1.42341e-11,21369.8,41.8995], Tmin=(100,'K'), Tmax=(1177.45,'K')), NASAPolynomial(coeffs=[24.8709,0.0349654,-1.29637e-05,2.26549e-09,-1.52286e-13,14996.1,-93.0999], Tmin=(1177.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(175.758,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropene) + radical(cyclopropenyl-vinyl) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C#CC1CC[C](O)C1([O])CC(30443)',
    structure = SMILES('C#CC1CC[C](O)C1([O])CC'),
    E0 = (140.585,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.28864,0.102151,-6.34701e-05,4.46064e-09,7.41708e-12,17111.5,38.8804], Tmin=(100,'K'), Tmax=(979.502,'K')), NASAPolynomial(coeffs=[21.587,0.0392124,-1.3761e-05,2.39532e-09,-1.63882e-13,11168,-78.4708], Tmin=(979.502,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(140.585,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(540.441,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CtCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclopentane) + radical(CC(C)2OJ) + radical(C2CsJOH)"""),
)

species(
    label = 'CCC1OC=[C][CH]CCC=1O(30444)',
    structure = SMILES('CCC1O[CH][C]=CCCC=1O'),
    E0 = (19.8527,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.304419,0.0647297,5.62958e-05,-1.23519e-07,5.26649e-11,2569.68,35.3633], Tmin=(100,'K'), Tmax=(967.43,'K')), NASAPolynomial(coeffs=[24.6221,0.0352742,-1.21617e-05,2.30243e-09,-1.73279e-13,-5697.78,-101.87], Tmin=(967.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(19.8527,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclooctane) + radical(C=CCJ(O)C) + radical(Cds_S)"""),
)

species(
    label = 'C#CC=CCC(O)=C(O)CC(30445)',
    structure = SMILES('C#CC=CCC(O)=C(O)CC'),
    E0 = (-170.481,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.25286,0.117568,-7.94698e-05,-2.83419e-10,1.3945e-11,-20260.8,41.6287], Tmin=(100,'K'), Tmax=(953.946,'K')), NASAPolynomial(coeffs=[31.2959,0.0242463,-7.18529e-06,1.2344e-09,-8.93404e-14,-28816.1,-129.935], Tmin=(953.946,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-170.481,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-Cds)) + 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#C[CH]CCC(O)=C(C)[O](30446)',
    structure = SMILES('C#C[CH]CCC(O)=C(C)[O]'),
    E0 = (24.8954,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,325,375,415,465,420,450,1700,1750,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (138.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.38846,0.111417,-0.00011094,4.8737e-08,-5.08237e-12,3194.96,37.7323], Tmin=(100,'K'), Tmax=(889.841,'K')), NASAPolynomial(coeffs=[22.7134,0.0266295,-7.72045e-06,1.15342e-09,-7.15e-14,-2026.97,-80.9724], Tmin=(889.841,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(24.8954,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=C(C)OJ) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#CC([CH2])C[C](O)C(=O)CC(29690)',
    structure = SMILES('C#CC([CH2])CC(O)=C([O])CC'),
    E0 = (51.9968,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2175,525,1380,1390,370,380,2900,435,325,375,415,465,420,450,1700,1750,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,750,770,3400,2100,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.67145,0.129546,-0.000135374,7.23762e-08,-1.49057e-11,6508.66,46.9057], Tmin=(100,'K'), Tmax=(1284.85,'K')), NASAPolynomial(coeffs=[27.4131,0.0277953,-7.13789e-06,9.36913e-10,-5.15917e-14,-554.259,-103.176], Tmin=(1284.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(51.9968,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CtCsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=C(C)OJ) + radical(Isobutyl)"""),
)

species(
    label = 'C#CC1CCC(O)=C(CC)O1(30447)',
    structure = SMILES('C#CC1CCC(O)=C(CC)O1'),
    E0 = (-200.189,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.09416,0.0836883,1.73937e-05,-1.01958e-07,5.14539e-11,-23867.5,33.9028], Tmin=(100,'K'), Tmax=(920.184,'K')), NASAPolynomial(coeffs=[29.8756,0.022836,-3.66648e-06,4.24904e-10,-3.23562e-14,-32690.4,-129.903], Tmin=(920.184,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-200.189,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(540.441,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Ct-CtCs) + group(Ct-CtH) + ring(3,4-Dihydro-2H-pyran)"""),
)

species(
    label = 'C#C[CH]CC[C]=C(CC)OO(30448)',
    structure = SMILES('C#C[CH]CC[C]=C(CC)OO'),
    E0 = (441.34,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,3615,1310,387.5,850,1000,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,750,770,3400,2100,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.47266,0.125303,-0.000145537,9.70102e-08,-2.65687e-11,53273.7,43.9166], Tmin=(100,'K'), Tmax=(883.369,'K')), NASAPolynomial(coeffs=[14.5335,0.0528247,-2.24639e-05,4.12819e-09,-2.822e-13,50445.8,-31.3188], Tmin=(883.369,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(441.34,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Cds_S) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#C[CH]CCC(=O)C([O])CC(30449)',
    structure = SMILES('C#C[CH]CCC(=O)C([O])CC'),
    E0 = (135.216,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.21707,0.11794,-0.00012605,7.75184e-08,-1.97124e-11,16447.8,43.7785], Tmin=(100,'K'), Tmax=(945.917,'K')), NASAPolynomial(coeffs=[14.3461,0.0521259,-2.16802e-05,3.95802e-09,-2.70252e-13,13503.6,-30.439], Tmin=(945.917,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(135.216,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl) + radical(C=OCOJ)"""),
)

species(
    label = 'C3H2(81)',
    structure = SMILES('[CH]C#C'),
    E0 = (530.398,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.621997,'amu*angstrom^2'), symmetry=1, barrier=(14.3009,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (38.048,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.6874,0.0353211,-7.31245e-05,7.03801e-08,-2.45313e-11,63833.3,8.93418], Tmin=(100,'K'), Tmax=(908.454,'K')), NASAPolynomial(coeffs=[4.78002,0.0100611,-4.92178e-06,8.868e-10,-5.66859e-14,64115.2,2.68365], Tmin=(908.454,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(530.398,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""HCCCH(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]CC(O)=C([O])CC(6008)',
    structure = SMILES('[CH2]CC(O)=C([O])CC'),
    E0 = (-161.259,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,325,375,415,465,420,450,1700,1750,3615,1277.5,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.142,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.288716,0.0824972,-5.7298e-05,5.85097e-09,6.62095e-12,-19229.8,33.5912], Tmin=(100,'K'), Tmax=(955.389,'K')), NASAPolynomial(coeffs=[20.4852,0.0231146,-7.38732e-06,1.25368e-09,-8.65032e-14,-24458.6,-72.2735], Tmin=(955.389,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-161.259,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + radical(C=C(C)OJ) + radical(RCCJ)"""),
)

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#C[CH]CCC(O)=[C]CC(30450)',
    structure = SMILES('C#C[CH]CCC(O)=[C]CC'),
    E0 = (316.845,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,750,770,3400,2100,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (136.191,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.66189,0.115882,-0.000118042,6.39731e-08,-1.37213e-11,38318.9,40.5354], Tmin=(100,'K'), Tmax=(1140.39,'K')), NASAPolynomial(coeffs=[21.3315,0.0352304,-1.1958e-05,1.95635e-09,-1.25679e-13,33074.7,-73.4148], Tmin=(1140.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(316.845,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Cds_S) + radical(Sec_Propargyl)"""),
)

species(
    label = '[CH]=[C]C1CCC(O)=C(CC)O1(30451)',
    structure = SMILES('[CH]=[C]C1CCC(O)=C(CC)O1'),
    E0 = (118.798,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.18885,0.0891054,-5.80805e-06,-7.09987e-08,3.80941e-11,14497.9,37.5013], Tmin=(100,'K'), Tmax=(939.041,'K')), NASAPolynomial(coeffs=[28.1111,0.0271145,-7.12792e-06,1.17583e-09,-8.63609e-14,6225.52,-116.758], Tmin=(939.041,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(118.798,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(540.441,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(3,4-Dihydro-2H-pyran) + radical(Cds_P) + radical(Cds_S)"""),
)

species(
    label = 'CCC(=O)C1(O)C=[C][CH]CC1(29804)',
    structure = SMILES('CCC(=O)C1(O)[CH][C]=CCC1'),
    E0 = (-33.3868,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.69209,0.111377,-9.0342e-05,3.73339e-08,-6.18185e-12,-3799.2,35.6322], Tmin=(100,'K'), Tmax=(1439.14,'K')), NASAPolynomial(coeffs=[23.9952,0.0399804,-1.59267e-05,2.86188e-09,-1.93551e-13,-11192.7,-97.6455], Tmin=(1439.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-33.3868,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(540.441,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene) + radical(Cds_S) + radical(C=CCJCO)"""),
)

species(
    label = 'C=C=[C]CCC(O)=C([O])CC(30452)',
    structure = SMILES('[CH2]C#CCCC(O)=C([O])CC'),
    E0 = (-5.95414,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.30885,0.121832,-0.00011811,5.8943e-08,-1.14925e-11,-474.628,46.3431], Tmin=(100,'K'), Tmax=(1290.08,'K')), NASAPolynomial(coeffs=[26.3007,0.0308293,-9.6299e-06,1.50466e-09,-9.43554e-14,-7665.28,-98.2281], Tmin=(1290.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-5.95414,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Ct-CtCs) + group(Ct-CtCs) + radical(Propargyl) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=[C]C=CCC(O)=C([O])CC(29829)',
    structure = SMILES('C=[C]C=CCC(O)=C([O])CC'),
    E0 = (-10.4663,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.80906,0.128661,-0.000128478,6.4508e-08,-1.24665e-11,-995.693,45.8349], Tmin=(100,'K'), Tmax=(1361.15,'K')), NASAPolynomial(coeffs=[29.5573,0.0260379,-7.11321e-06,1.01321e-09,-6.02576e-14,-9111.27,-117.739], Tmin=(1361.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-10.4663,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CJC=C)"""),
)

species(
    label = 'C=C=CC[CH]C(O)=C([O])CC(30453)',
    structure = SMILES('C=C=CC[CH]C(O)=C([O])CC'),
    E0 = (54.1973,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.93077,0.116024,-9.4781e-05,2.92998e-08,1.78219e-13,6744.71,46.0173], Tmin=(100,'K'), Tmax=(994.913,'K')), NASAPolynomial(coeffs=[25.8661,0.0325209,-1.14811e-05,2.02484e-09,-1.40205e-13,-184.677,-94.9721], Tmin=(994.913,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(54.1973,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C(C)OJ) + radical(CCJCO)"""),
)

species(
    label = '[CH]=C=[C]CCC(O)=C(O)CC(30454)',
    structure = SMILES('[CH]=C=[C]CCC(O)=C(O)CC'),
    E0 = (108.809,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,3580,3650,1210,1345,900,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,325,375,415,465,420,450,1700,1750,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.91127,0.135499,-0.000144855,7.75711e-08,-1.60144e-11,13349.6,46.6394], Tmin=(100,'K'), Tmax=(1232.72,'K')), NASAPolynomial(coeffs=[29.8383,0.0259277,-7.50585e-06,1.117e-09,-6.83401e-14,5526.45,-117.192], Tmin=(1232.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(108.809,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(Cds_S) + radical(C=C=CJ)"""),
)

species(
    label = 'C=C=CCCC([O])=C([O])CC(30455)',
    structure = SMILES('C=C=CCCC([O])=C([O])CC'),
    E0 = (-7.89993,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.74418,0.117038,-0.000109822,5.38777e-08,-1.05441e-11,-735.522,44.3547], Tmin=(100,'K'), Tmax=(1236.19,'K')), NASAPolynomial(coeffs=[22.4642,0.038703,-1.47673e-05,2.61399e-09,-1.76495e-13,-6720.56,-77.5688], Tmin=(1236.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-7.89993,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C(C)OJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C=CCCC(O)=C([O])[CH]C(30456)',
    structure = SMILES('C=C=CCCC(O)=C([O])[CH]C'),
    E0 = (54.1973,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.93077,0.116024,-9.4781e-05,2.92998e-08,1.78219e-13,6744.71,46.0173], Tmin=(100,'K'), Tmax=(994.913,'K')), NASAPolynomial(coeffs=[25.8661,0.0325209,-1.14811e-05,2.02484e-09,-1.40205e-13,-184.677,-94.9721], Tmin=(994.913,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(54.1973,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C(C)OJ) + radical(CCJCO)"""),
)

species(
    label = 'CCC1([O])C=C=CCC[C]1O(30457)',
    structure = SMILES('CCC1([O])C=C=CCC[C]1O'),
    E0 = (184.27,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.762489,0.100076,-7.34208e-05,2.79755e-08,-4.41271e-12,22337.3,35.1644], Tmin=(100,'K'), Tmax=(1455.15,'K')), NASAPolynomial(coeffs=[17.8569,0.0488948,-2.06623e-05,3.80481e-09,-2.60135e-13,16918.5,-61.6477], Tmin=(1455.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(184.27,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene) + radical(C2CsJOH) + radical(C=CC(C)2OJ)"""),
)

species(
    label = '[CH]=C(C=C)C([O])(CC)C(=C)O(29684)',
    structure = SMILES('[CH]=C(C=C)C([O])(CC)C(=C)O'),
    E0 = (147.714,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,3615,1277.5,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2750,2800,2850,1350,1500,750,1050,1375,1000,325,375,415,465,420,450,1700,1750,2750,2850,1437.5,1250,1305,750,350,180,180,180,385.707,745.158,1600,1828.57,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.154377,'amu*angstrom^2'), symmetry=1, barrier=(3.54943,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154377,'amu*angstrom^2'), symmetry=1, barrier=(3.54943,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154377,'amu*angstrom^2'), symmetry=1, barrier=(3.54943,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154377,'amu*angstrom^2'), symmetry=1, barrier=(3.54943,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154377,'amu*angstrom^2'), symmetry=1, barrier=(3.54943,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154377,'amu*angstrom^2'), symmetry=1, barrier=(3.54943,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.18328,0.120235,-0.000101051,3.56603e-08,-2.69516e-12,18002.1,43.3703], Tmin=(100,'K'), Tmax=(1050.68,'K')), NASAPolynomial(coeffs=[27.2028,0.0333946,-1.28137e-05,2.34985e-09,-1.65033e-13,10445.3,-106.429], Tmin=(1050.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(147.714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsOs) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=CC(C)2OJ)"""),
)

species(
    label = '[CH]=C1[CH]CCC1(O)C(=O)CC(29774)',
    structure = SMILES('[CH]C1=CCCC1(O)C(=O)CC'),
    E0 = (-14.3846,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.41205,0.111881,-8.87517e-05,3.71373e-08,-6.38934e-12,-1529.56,37.5938], Tmin=(100,'K'), Tmax=(1361.1,'K')), NASAPolynomial(coeffs=[19.6446,0.0499994,-2.05551e-05,3.73456e-09,-2.54071e-13,-7261.58,-70.4838], Tmin=(1361.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-14.3846,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + ring(Cyclopentene) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C#C[CH]CCC(=O)C(=O)CC(30458)',
    structure = SMILES('C#C[CH]CCC(=O)C(=O)CC'),
    E0 = (-31.1331,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,365,385,505,600,445,480,1700,1720,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (151.182,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.50299,0.130501,-0.00018103,1.48628e-07,-4.93859e-11,-3555.37,39.6263], Tmin=(100,'K'), Tmax=(834.372,'K')), NASAPolynomial(coeffs=[10.7113,0.0580863,-2.59318e-05,4.79702e-09,-3.25556e-13,-5111.22,-14.1981], Tmin=(834.372,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-31.1331,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#C[CH]CC=C(O)C(=O)CC(30459)',
    structure = SMILES('C#C[CH]CC=C(O)C(=O)CC'),
    E0 = (-24.6034,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,3010,987.5,1337.5,450,1655,2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,750,770,3400,2100,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (151.182,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.60395,0.124783,-0.00014217,8.81595e-08,-2.19954e-11,-2758.56,38.8931], Tmin=(100,'K'), Tmax=(974.711,'K')), NASAPolynomial(coeffs=[18.0481,0.0441352,-1.8058e-05,3.27112e-09,-2.22521e-13,-6589.56,-55.4133], Tmin=(974.711,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-24.6034,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(503.026,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#C[CH]CCC([O])C(=O)CC(30460)',
    structure = SMILES('C#C[CH]CCC([O])C(=O)CC'),
    E0 = (135.216,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,375,552.5,462.5,1710,750,770,3400,2100,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.21707,0.11794,-0.00012605,7.75184e-08,-1.97124e-11,16447.8,43.7785], Tmin=(100,'K'), Tmax=(945.917,'K')), NASAPolynomial(coeffs=[14.3461,0.0521259,-2.16802e-05,3.95802e-09,-2.70252e-13,13503.6,-30.439], Tmin=(945.917,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(135.216,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=OCOJ) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#C[CH]C[CH]C(O)C(=O)CC(30461)',
    structure = SMILES('C#C[CH]C[CH]C(O)C(=O)CC'),
    E0 = (91.3845,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2175,525,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,750,770,3400,2100,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.33687,0.116621,-0.00011746,6.54072e-08,-1.48556e-11,11183.9,45.9171], Tmin=(100,'K'), Tmax=(1059.95,'K')), NASAPolynomial(coeffs=[17.121,0.0469641,-1.88824e-05,3.40511e-09,-2.31552e-13,7271.07,-44.2059], Tmin=(1059.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(91.3845,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Ct-CtCs) + group(Ct-CtH) + radical(CCJCO) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#C[CH][CH]CC(O)C(=O)CC(30462)',
    structure = SMILES('[CH]=C=C[CH]CC(O)C(=O)CC'),
    E0 = (39.1172,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.12079,0.112109,-0.000102678,5.1043e-08,-1.04672e-11,4889.51,43.0979], Tmin=(100,'K'), Tmax=(1155.65,'K')), NASAPolynomial(coeffs=[17.066,0.0491603,-2.09734e-05,3.90995e-09,-2.71087e-13,685.966,-47.2738], Tmin=(1155.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(39.1172,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(Allyl_S) + radical(C=C=CJ)"""),
)

species(
    label = 'C#C[CH]CCC(O)C(=O)[CH]C(30463)',
    structure = SMILES('C#C[CH]CCC(O)C([O])=CC'),
    E0 = (42.867,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2175,525,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,750,770,3400,2100,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.82188,0.12319,-0.000129491,7.31511e-08,-1.64715e-11,5369.53,44.7383], Tmin=(100,'K'), Tmax=(1082.81,'K')), NASAPolynomial(coeffs=[20.5915,0.0403924,-1.47936e-05,2.53363e-09,-1.67251e-13,515.664,-65.1763], Tmin=(1082.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(42.867,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=C(C)OJ) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#C[CH]CCC(O)C(=O)C[CH2](30464)',
    structure = SMILES('C#C[CH]CCC(O)C(=O)C[CH2]'),
    E0 = (103.071,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,3000,3100,440,815,1455,1000,2175,525,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,375,552.5,462.5,1710,750,770,3400,2100,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.62601,0.126262,-0.000142826,8.97452e-08,-2.28743e-11,12597.1,45.098], Tmin=(100,'K'), Tmax=(951.694,'K')), NASAPolynomial(coeffs=[16.9359,0.0482439,-1.98557e-05,3.60242e-09,-2.45028e-13,9064.1,-43.5333], Tmin=(951.694,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(103.071,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Ct-CtCs) + group(Ct-CtH) + radical(CJCC=O) + radical(Sec_Propargyl)"""),
)

species(
    label = '[C]#C[CH]CCC(O)C(=O)CC(30465)',
    structure = SMILES('[C]#C[CH]CCC(O)C(=O)CC'),
    E0 = (228.626,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2175,525,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,375,552.5,462.5,1710,200,800,1000,1200,1400,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.51915,0.125439,-0.000148617,1.01473e-07,-2.8301e-11,27692.4,44.8217], Tmin=(100,'K'), Tmax=(870.96,'K')), NASAPolynomial(coeffs=[14.6217,0.0513104,-2.09516e-05,3.75411e-09,-2.52201e-13,24880.8,-30.819], Tmin=(870.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(228.626,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl) + radical(Acetyl)"""),
)

species(
    label = 'C#CCCC=C(O)C(=O)CC(30466)',
    structure = SMILES('C#CCCC=C(O)C(=O)CC'),
    E0 = (-170.814,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.49528,0.122651,-0.000128991,7.40288e-08,-1.73129e-11,-20347.7,38.6664], Tmin=(100,'K'), Tmax=(1029.36,'K')), NASAPolynomial(coeffs=[17.6441,0.0482772,-2.06136e-05,3.83833e-09,-2.65924e-13,-24287.9,-54.224], Tmin=(1029.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-170.814,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-O2d(Cds-Cds)Cs) + group(Ct-CtCs) + group(Ct-CtH)"""),
)

species(
    label = 'C#CC=CCC(O)C(=O)CC(30467)',
    structure = SMILES('C#CC=CCC(O)C(=O)CC'),
    E0 = (-144.713,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.29567,0.111202,-9.61172e-05,4.30177e-08,-7.81584e-12,-17210.1,42.6291], Tmin=(100,'K'), Tmax=(1303.75,'K')), NASAPolynomial(coeffs=[20.5767,0.0440962,-1.89107e-05,3.53867e-09,-2.456e-13,-22913.3,-68.694], Tmin=(1303.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-144.713,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH)"""),
)

species(
    label = 'C#CCCCC(=O)C(=O)CC(30468)',
    structure = SMILES('C#CCCCC(=O)C(=O)CC'),
    E0 = (-177.343,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.44641,0.128983,-0.000170106,1.37812e-07,-4.64246e-11,-21142.1,39.587], Tmin=(100,'K'), Tmax=(789.38,'K')), NASAPolynomial(coeffs=[10.0256,0.0627338,-2.87908e-05,5.43803e-09,-3.75219e-13,-22700.4,-11.4437], Tmin=(789.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-177.343,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) + group(Ct-CtCs) + group(Ct-CtH)"""),
)

species(
    label = 'C#C[CH]CC([CH2])(O)C(=O)CC(29693)',
    structure = SMILES('C#C[CH]CC([CH2])(O)C(=O)CC'),
    E0 = (92.9663,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,3000,3100,440,815,1455,1000,2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,750,770,3400,2100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,180,180,180,180,981.09,1600,1816.5,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.151096,'amu*angstrom^2'), symmetry=1, barrier=(3.47399,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151096,'amu*angstrom^2'), symmetry=1, barrier=(3.47399,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151096,'amu*angstrom^2'), symmetry=1, barrier=(3.47399,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151096,'amu*angstrom^2'), symmetry=1, barrier=(3.47399,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151096,'amu*angstrom^2'), symmetry=1, barrier=(3.47399,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151096,'amu*angstrom^2'), symmetry=1, barrier=(3.47399,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151096,'amu*angstrom^2'), symmetry=1, barrier=(3.47399,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151096,'amu*angstrom^2'), symmetry=1, barrier=(3.47399,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4647.81,'J/mol'), sigma=(7.74778,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=725.98 K, Pc=22.68 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.31723,0.146596,-0.000187289,1.18181e-07,-2.50021e-11,11402,41.5806], Tmin=(100,'K'), Tmax=(707.552,'K')), NASAPolynomial(coeffs=[19.8269,0.0439193,-1.73374e-05,3.01477e-09,-1.97612e-13,7704.89,-61.5731], Tmin=(707.552,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(92.9663,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Ct-CtCs) + group(Ct-CtH) + radical(CJC(C)(C=O)O) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#C[CH]CCC(O)([C]=O)CC(30469)',
    structure = SMILES('C#C[CH]CCC(O)([C]=O)CC'),
    E0 = (70.4138,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,1855,455,950,2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,750,770,3400,2100,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,180,180,180,180,994.928,1600,1798.66,2971.43,3200],'cm^-1')),
        HinderedRotor(inertia=(0.150559,'amu*angstrom^2'), symmetry=1, barrier=(3.46165,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150559,'amu*angstrom^2'), symmetry=1, barrier=(3.46165,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150559,'amu*angstrom^2'), symmetry=1, barrier=(3.46165,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150559,'amu*angstrom^2'), symmetry=1, barrier=(3.46165,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150559,'amu*angstrom^2'), symmetry=1, barrier=(3.46165,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150559,'amu*angstrom^2'), symmetry=1, barrier=(3.46165,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150559,'amu*angstrom^2'), symmetry=1, barrier=(3.46165,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150559,'amu*angstrom^2'), symmetry=1, barrier=(3.46165,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.11819,0.138179,-0.000175084,1.2183e-07,-3.38897e-11,8685.81,42.8571], Tmin=(100,'K'), Tmax=(880.1,'K')), NASAPolynomial(coeffs=[18.0914,0.0463368,-1.8567e-05,3.28073e-09,-2.18079e-13,5128.19,-52.0632], Tmin=(880.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(70.4138,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CC(C)(O)CJ=O) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C#CC1CCC1(O)C(=O)CC(29698)',
    structure = SMILES('C#CC1CCC1(O)C(=O)CC'),
    E0 = (-115.803,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.77856,0.112379,-9.7768e-05,4.45052e-08,-8.07364e-12,-13707.6,38.7506], Tmin=(100,'K'), Tmax=(1332.67,'K')), NASAPolynomial(coeffs=[23.2204,0.0373453,-1.33129e-05,2.25674e-09,-1.48127e-13,-20370.6,-89.0343], Tmin=(1332.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-115.803,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(536.283,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-CtCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutane)"""),
)

species(
    label = 'C#C[CH]CC[C](O)C(=C)OC(30470)',
    structure = SMILES('C#C[CH]CCC(O)=C([CH2])OC'),
    E0 = (64.6913,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,325,375,415,465,420,450,1700,1750,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.02188,0.136197,-0.000146644,7.94292e-08,-1.6465e-11,8049.01,44.41], Tmin=(100,'K'), Tmax=(1284.71,'K')), NASAPolynomial(coeffs=[29.6033,0.0251801,-6.00403e-06,7.2988e-10,-3.7725e-14,445.032,-118.13], Tmin=(1284.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(64.6913,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Ct-CtCs) + group(Ct-CtH) + radical(C=C(O)CJ) + radical(Sec_Propargyl)"""),
)

species(
    label = '[CH]=C=[C]CCC(O)C(=O)CC(30471)',
    structure = SMILES('[CH]=C=[C]CCC(O)C(=O)CC'),
    E0 = (135.846,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1685,370,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,375,552.5,462.5,1710,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.23891,0.120398,-0.000130233,7.98785e-08,-2.03148e-11,16522.8,45.1173], Tmin=(100,'K'), Tmax=(942.662,'K')), NASAPolynomial(coeffs=[14.5575,0.0533687,-2.35727e-05,4.44643e-09,-3.09678e-13,13544.7,-30.1587], Tmin=(942.662,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(135.846,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(527.969,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=C=CJ) + radical(Cds_S)"""),
)

species(
    label = 'C=C=CCC=C(O)C(=O)CC(30472)',
    structure = SMILES('C=C=CCC=C(O)C(=O)CC'),
    E0 = (-171.288,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.26248,0.117499,-0.000113427,5.86011e-08,-1.24366e-11,-20413.2,38.6278], Tmin=(100,'K'), Tmax=(1119.91,'K')), NASAPolynomial(coeffs=[17.8335,0.0492932,-2.20734e-05,4.2194e-09,-2.96831e-13,-24690.3,-55.6619], Tmin=(1119.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-171.288,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'C=C=CCCC(=O)C(=O)CC(30473)',
    structure = SMILES('C=C=CCCC(=O)C(=O)CC'),
    E0 = (-179.088,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (152.19,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.61695,0.114862,-0.000110795,3.95151e-08,1.17485e-11,-21385.7,37.4956], Tmin=(100,'K'), Tmax=(560.533,'K')), NASAPolynomial(coeffs=[8.86163,0.0662781,-3.17778e-05,6.18685e-09,-4.37034e-13,-22747.7,-5.4166], Tmin=(560.533,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-179.088,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(532.126,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

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 = (2.24988,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (223.796,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (179.442,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (181.878,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (125.478,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (268.524,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (175.6,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (200.29,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (221.728,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (340.46,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (152.744,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (115.971,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (115.971,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (31.2869,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (106.692,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (143.387,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (171.744,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (326.025,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (266.641,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (414.934,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (233.466,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (228.186,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (158.675,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (67.6704,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (20.0319,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (444.769,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (211.932,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (9.78108,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (548.451,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (145.363,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (369.139,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (559.85,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (124.138,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (127.77,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (134.384,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (46.5584,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (309.48,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (193.589,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (153.771,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (322.391,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (184.27,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (294.764,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (86.6956,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (207.227,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (187.69,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (95.2955,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (289.124,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS48',
    E0 = (213.139,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS49',
    E0 = (104.095,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS50',
    E0 = (211.426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS51',
    E0 = (212.65,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS52',
    E0 = (276.497,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS53',
    E0 = (101.94,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS54',
    E0 = (65.65,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS55',
    E0 = (20.0319,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS56',
    E0 = (250.285,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS57',
    E0 = (227.732,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS58',
    E0 = (10.5342,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS59',
    E0 = (378.491,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS60',
    E0 = (173.795,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS61',
    E0 = (36.7679,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS62',
    E0 = (20.0319,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['C=C(O)C(=O)CC(4626)', '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#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['C#CC1CCC1(O)[C]([O])CC(30425)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(4.06771e+06,'s^-1'), n=1.35044, Ea=(221.546,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra;radadd_intra_cs] for rate rule [R5_SS_D;doublebond_intra;radadd_intra_csHCt]
Euclidian distance = 2.0
family: Intra_R_Add_Exocyclic
Ea raised from 220.0 to 221.5 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['[CH]=C1[CH]CCC(O)=C(CC)O1(30426)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2.05e+09,'s^-1'), n=0.155, Ea=(177.192,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7plus;triplebond_intra_H;radadd_intra] for rate rule [R8;triplebond_intra_H;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C#CC=CCC(O)=C([O])CC(30427)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.31e+08,'cm^3/(mol*s)'), n=1.64, Ea=(2.76144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2560 used for Cds-CsH_Cds-CtH;HJ
Exact match found for rate rule [Cds-CsH_Cds-CtH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH2]C(O)=C([O])CC(4557)', 'CH2CHCCH(26391)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(32300,'cm^3/(mol*s)'), n=2.41, Ea=(36.2334,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 367 used for Cds-HH_Cds-CtH;CsJ-CdHH
Exact match found for rate rule [Cds-HH_Cds-CtH;CsJ-CdHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C2H5(29)', 'C#C[CH]CCC(O)=C=O(30428)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(54.1828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CsJ] for rate rule [Ck_O;CsJ-CsHH]
Euclidian distance = 1.41421356237
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C#CC[CH]CC(O)=C([O])CC(30429)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.682e+10,'s^-1'), n=0.35, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C#CCC[CH]C(O)=C([O])CC(30430)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(3.8e+10,'s^-1'), n=0.87, Ea=(144.348,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_H/Cd;Cs_H_out_H/OneDe] for rate rule [R3H_SS_Cs;C_rad_out_H/Cd;Cs_H_out_H/Ct]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C#C[CH]CCC(O)=C(O)[CH]C(30431)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(187863,'s^-1'), n=2.03383, Ea=(157.381,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;C_rad_out_H/NonDeC;O_H_out] + [R3H_SS_2Cd;C_rad_out_H/NonDeC;XH_out] for rate rule [R3H_SS_2Cd;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[C]#CCCCC(O)=C([O])CC(30432)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.47715e+10,'s^-1'), n=0.8, Ea=(147.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_MS;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R3H_TS;Ct_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.73205080757
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C#C[CH]CCC(O)=C(O)C[CH2](30433)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(0.00963743,'s^-1'), n=3.795, Ea=(83.0524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;C_rad_out_2H;O_H_out] + [R4H_SS(Cd)S;C_rad_out_2H;XH_out] for rate rule [R4H_SS(Cd)S;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C#C[CH]CCC([O])=C(O)CC(30434)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.11e+06,'s^-1','*|/',3), n=1.78, Ea=(113.721,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4H_SDS;O_rad_out;XH_out] for rate rule [R4H_SDS;O_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['C#C[CH]C[CH]C(O)=C(O)CC(30435)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(2.22e+06,'s^-1','*|/',3), n=1.78, Ea=(113.721,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 289 used for R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC
Exact match found for rate rule [R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['C#CCCCC([O])=C([O])CC(30436)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(0.0508,'s^-1'), n=3.24, Ea=(29.037,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_CCC;C_rad_out_1H;XH_out] for rate rule [R5H_CCC(Cd);C_rad_out_H/Ct;O_H_out]
Euclidian distance = 2.44948974278
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C#C[CH][CH]CC(O)=C(O)CC(30437)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(722272,'s^-1'), n=1.6737, Ea=(94.6126,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSMS;Y_rad_out;XH_out] for rate rule [R5H_SSMS;Y_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C#CCCCC(O)=C([O])[CH]C(30438)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(10940,'s^-1'), n=1.94, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_SMSSR;C_rad_out_single;Cs_H_out_H/OneDe] for rate rule [R6H_SMSSR;C_rad_out_H/NonDeC;Cs_H_out_H/Ct]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C#CCCCC(O)=C([O])C[CH2](30439)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(5.18e+08,'s^-1'), n=1.01, Ea=(110.458,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7H;C_rad_out_2H;Cs_H_out_H/OneDe] for rate rule [R7H;C_rad_out_2H;Cs_H_out_H/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[C]#C[CH]CCC(O)=C(O)CC(30440)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(3728.31,'s^-1'), n=2.31462, Ea=(124.436,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;Y_rad_out;O_H_out] + [R8Hall;Y_rad_out;XH_out] for rate rule [R8Hall;Ct_rad_out;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]C(O)=C([O])CC(4557)', '[CH]=[C]C=C(4699)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.56662e+07,'m^3/(mol*s)'), n=0.074875, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C_rad/H2/Cd]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['CCC([O])=[C]O(4619)', '[CH]=C=CC[CH2](26618)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.83556e+08,'m^3/(mol*s)'), n=-0.424942, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri_rad;Cd_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction21',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['C#C[CH]CCC1(O)O[C]1CC(30441)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(3.473e+12,'s^-1'), n=0.247, Ea=(231.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_secNd;radadd_intra] for rate rule [R3_D;doublebond_intra_secNd_NdNd;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['CCC([O])=C(O)CCC1[C]=C1(30442)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R3_T;triplebond_intra_H;radadd_intra_cs] for rate rule [R3_T;triplebond_intra_H;radadd_intra_csHCs]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['C#CC1CC[C](O)C1([O])CC(30443)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(6.8435e+15,'s^-1'), n=-1.17677, Ea=(156.425,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_CsCs_HH_D;doublebond_intra;radadd_intra_csHDe] for rate rule [R5_CsCs_HH_D;doublebond_intra_secNd;radadd_intra_csHCt]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['CCC1OC=[C][CH]CCC=1O(30444)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(8.28217e+09,'s^-1'), n=0.356567, Ea=(65.4205,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;triplebond_intra_H;radadd_intra] for rate rule [R8_linear;triplebond_intra_H;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['C#CC=CCC(O)=C(O)CC(30445)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(2.14e+09,'s^-1'), n=0.137, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_De] for rate rule [R5radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction26',
    reactants = ['CH2(S)(23)', 'C#C[CH]CCC(O)=C(C)[O](30446)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.87e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.146, Ea=(0.0118826,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 6 used for carbene;C_pri/Cd
Exact match found for rate rule [carbene;C_pri/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene"""),
)

reaction(
    label = 'reaction27',
    reactants = ['C#CC([CH2])C[C](O)C(=O)CC(29690)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS27',
    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 = 'reaction28',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['C#CC1CCC(O)=C(CC)O1(30447)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(550,'K'), Tmax=(650,'K'), comment="""Estimated using template [R6_SSSDS;C_rad_out_H/OneDe;Ypri_rad_out] for rate rule [R6_SSSDS;C_rad_out_H/OneDe;Opri_rad]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction29',
    reactants = ['C#C[CH]CC[C]=C(CC)OO(30448)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(3.01978e+11,'s^-1'), n=0, Ea=(107.111,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OOH;Y_rad_out] for rate rule [R2OOH_D;Cd_rad_out_ND]
Euclidian distance = 2.2360679775
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction30',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['C#C[CH]CCC(=O)C([O])CC(30449)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(4235.27,'s^-1'), n=2.8, Ea=(143.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond_CsC;R_O_H]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction31',
    reactants = ['C3H2(81)', '[CH2]CC(O)=C([O])CC(6008)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(2.13464e+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/Cs;Birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction32',
    reactants = ['O(4)', 'C#C[CH]CCC(O)=[C]CC(30450)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction33',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['[CH]=[C]C1CCC(O)=C(CC)O1(30451)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(9.291e+11,'s^-1'), n=0.234, Ea=(121.888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_SMSR;doublebond_intra;radadd_intra_O] for rate rule [R7_SMSS_D;doublebond_intra;radadd_intra_O]
Euclidian distance = 2.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction34',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['CCC(=O)C1(O)C=[C][CH]CC1(29804)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(1e+11,'s^-1'), n=0.21, Ea=(125.52,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;doublebond_intra;radadd_intra_cdsingleH] for rate rule [R7_MMSR;doublebond_intra;radadd_intra_cdsingleH]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction35',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['C=C=[C]CCC(O)=C([O])CC(30452)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(443913,'s^-1'), n=2.07262, Ea=(132.134,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;Cd_rad_out_singleH;Cd_H_out_singleNd] + [R3H;Cd_rad_out;Cd_H_out_singleNd] + [R3H;Cd_rad_out_singleH;XH_out] for rate rule [R3H;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction36',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['C=[C]C=CCC(O)=C([O])CC(29829)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R4H_MMS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction37',
    reactants = ['C=C=CC[CH]C(O)=C([O])CC(30453)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(840000,'s^-1'), n=2.094, Ea=(255.283,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;C_rad_out_H/OneDe;Cd_H_out_singleH] for rate rule [R5H;C_rad_out_H/Cd;Cd_H_out_singleH]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction38',
    reactants = ['[CH]=C=[C]CCC(O)=C(O)CC(30454)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(16140,'s^-1'), n=1.92259, Ea=(84.7802,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_RSSMS;Y_rad_out;XH_out] for rate rule [R6H_RSSMS;Cd_rad_out_double;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction39',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['C=C=CCCC([O])=C([O])CC(30455)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(1.86943e+06,'s^-1'), n=1.85754, Ea=(151.521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;XH_out] for rate rule [R7H;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction40',
    reactants = ['C=C=CCCC(O)=C([O])[CH]C(30456)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(8.32e+10,'s^-1'), n=0.77, Ea=(268.194,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnH;C_rad_out_H/NonDeC;Cd_H_out_singleH] for rate rule [R8H;C_rad_out_H/NonDeC;Cd_H_out_singleH]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction41',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['CCC1([O])C=C=CCC[C]1O(30457)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(8.83134e+11,'s^-1'), n=-0.100667, Ea=(182.02,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;doublebond_intra;radadd_intra_cdsingleH] for rate rule [R7_linear;doublebond_intra_secNd;radadd_intra_cdsingleH]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic
Ea raised from 178.9 to 182.0 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction42',
    reactants = ['[CH]=C(C=C)C([O])(CC)C(=C)O(29684)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(6.21184e+10,'s^-1'), n=0.288169, Ea=(147.049,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_5_unsaturated_hexane] for rate rule [1_5_hexadiene]
Euclidian distance = 1.0
family: 6_membered_central_C-C_shift"""),
)

reaction(
    label = 'reaction43',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['[CH]=C1[CH]CCC1(O)C(=O)CC(29774)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(3.98513e+09,'s^-1'), n=0.768, Ea=(84.4457,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;triplebond_intra_H;radadd_intra_cs] for rate rule [R6;triplebond_intra_H;radadd_intra_csNdDe]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction44',
    reactants = ['H(3)', 'C#C[CH]CCC(=O)C(=O)CC(30458)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(10.8137,'m^3/(mol*s)'), n=2.04, Ea=(26.5684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Od_CO-DeNd;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction45',
    reactants = ['H(3)', 'C#C[CH]CC=C(O)C(=O)CC(30459)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(25.3411,'m^3/(mol*s)'), n=1.79231, Ea=(0.501101,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-OneDe;HJ] for rate rule [Cds-CsH_Cds-COOs;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction46',
    reactants = ['[CH]=[C]C=C(4699)', 'C=C(O)C(=O)CC(4626)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(0.0105038,'m^3/(mol*s)'), n=2.40545, Ea=(2.17933,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-OneDe;CJ] for rate rule [Cds-HH_Cds-COOs;CJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction47',
    reactants = ['C#C[CH]CCC([O])C(=O)CC(30460)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(1.70223e+09,'s^-1'), n=1.15155, Ea=(153.908,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_OneDe] for rate rule [R2H_S;O_rad_out;Cs_H_out_CO]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction48',
    reactants = ['C#C[CH]C[CH]C(O)C(=O)CC(30461)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS48',
    kinetics = Arrhenius(A=(8.83e+10,'s^-1'), n=0.3, Ea=(121.754,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_CO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction49',
    reactants = ['C#C[CH][CH]CC(O)C(=O)CC(30462)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS49',
    kinetics = Arrhenius(A=(2.3012e-19,'s^-1'), n=9.03667, Ea=(64.9775,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;Y_rad_out;Cs_H_out_OneDe] for rate rule [R3H_SS_Cs;Y_rad_out;Cs_H_out_CO]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction50',
    reactants = ['C#C[CH]CCC(O)C(=O)[CH]C(30463)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS50',
    kinetics = Arrhenius(A=(7.66994e+09,'s^-1'), n=0.768667, Ea=(168.559,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_NonDe] for rate rule [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction51',
    reactants = ['C#C[CH]CCC(O)C(=O)C[CH2](30464)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS51',
    kinetics = Arrhenius(A=(1.86e+10,'s^-1'), n=0.58, Ea=(109.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_2H;Cs_H_out_NonDe] for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction52',
    reactants = ['[C]#C[CH]CCC(O)C(=O)CC(30465)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS52',
    kinetics = Arrhenius(A=(593.778,'s^-1'), n=2.70624, Ea=(47.8712,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;Y_rad_out;Cs_H_out_OneDe] for rate rule [R6HJ_2;Ct_rad_out;Cs_H_out_CO]
Euclidian distance = 1.73205080757
family: intra_H_migration"""),
)

reaction(
    label = 'reaction53',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['C#CCCC=C(O)C(=O)CC(30466)'],
    transitionState = 'TS53',
    kinetics = Arrhenius(A=(6.94203e+09,'s^-1'), n=0.37, Ea=(99.6901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad_De;XH_Rrad_NDe] + [R3radExo;Y_rad;XH_Rrad_NDe] for rate rule [R3radExo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction54',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['C#CC=CCC(O)C(=O)CC(30467)'],
    transitionState = 'TS54',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3radExo;Y_rad_NDe;XH_Rrad] for rate rule [R3radExo;Y_rad_NDe;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction55',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['C#CCCCC(=O)C(=O)CC(30468)'],
    transitionState = 'TS55',
    kinetics = Arrhenius(A=(1.07e+09,'s^-1'), n=0.137, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_De;XH_Rrad_De] for rate rule [R5radEndo;Y_rad_De;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction28',
    reactants = ['C#C[CH]CC([CH2])(O)C(=O)CC(29693)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS56',
    kinetics = Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction57',
    reactants = ['C#C[CH]CCC(O)([C]=O)CC(30469)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS57',
    kinetics = Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction58',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['C#CC1CCC1(O)C(=O)CC(29698)'],
    transitionState = 'TS58',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_OneDe/O;Cpri_rad_out_H/OneDe]
Euclidian distance = 3.60555127546
family: Birad_recombination"""),
)

reaction(
    label = 'reaction59',
    reactants = ['C#C[CH]CC[C](O)C(=C)OC(30470)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS59',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction60',
    reactants = ['[CH]=C=[C]CCC(O)C(=O)CC(30471)'],
    products = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    transitionState = 'TS60',
    kinetics = Arrhenius(A=(0.00181,'s^-1'), n=4.25, Ea=(37.9489,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SSS;Y_rad_out;Cs_H_out_OneDe] for rate rule [R4H_SSS;Cd_rad_out_double;Cs_H_out_CO]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction61',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['C=C=CCC=C(O)C(=O)CC(30472)'],
    transitionState = 'TS61',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_NDe] for rate rule [R5radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction62',
    reactants = ['C#C[CH]CC[C](O)C(=O)CC(29689)'],
    products = ['C=C=CCCC(=O)C(=O)CC(30473)'],
    transitionState = 'TS62',
    kinetics = Arrhenius(A=(1.07e+09,'s^-1'), n=0.137, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad_De] for rate rule [R7radEndo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

network(
    label = '4708',
    isomers = [
        'C#C[CH]CC[C](O)C(=O)CC(29689)',
    ],
    reactants = [
        ('C=C(O)C(=O)CC(4626)', 'CH2CHCCH(26391)'),
        ('[CH2]C(O)=C([O])CC(4557)', 'CH2CHCCH(26391)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4708',
    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,
)

