#!/usr/bin/env python
# encoding: utf-8

name = "CH"
shortDesc = u"Yaws' Critical Property Data for C and H compounds"
longDesc = u"""
Yaws' Critical Property Data for Chemical Engineers and Chemists
Table 30. Heat Capacity of Gas - Organic Compounds
Table 38. Enthalpy of Formation of Gas - Organic Compounds
Table 46. Entropy of Gas - Organic Compounds

Contains molecules with only carbon and hydrogen
"""
entry(
    index = 0,
    label = "CH4",
    molecule = 
"""
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([8.548,9.724,11.121,12.549,15.179,17.4,21.269],'cal/(mol*K)'),
        H298 = (-17.805,'kcal/mol'),
        S298 = (44.595,'cal/(mol*K)'),
    ),
    shortDesc = u"""methane""",
    longDesc = 
u"""

""",
)

entry(
    index = 1,
    label = "C2H2",
    molecule = 
"""
1 C u0 p0 c0 {2,T} {3,S}
2 C u0 p0 c0 {1,T} {4,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {2,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([10.544,11.983,13.066,13.898,15.155,16.219,18.157],'cal/(mol*K)'),
        H298 = (54.541,'kcal/mol'),
        S298 = (48,'cal/(mol*K)'),
    ),
    shortDesc = u"""acetylene""",
    longDesc = 
u"""

""",
)

entry(
    index = 2,
    label = "C2H4",
    molecule = 
"""
1 C u0 p0 c0 {2,D} {3,S} {4,S}
2 C u0 p0 c0 {1,D} {5,S} {6,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {2,S}
6 H u0 p0 c0 {2,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([10.294,12.643,14.933,16.932,20.033,22.438,26.281],'cal/(mol*K)'),
        H298 = (12.549,'kcal/mol'),
        S298 = (52.379,'cal/(mol*K)'),
    ),
    shortDesc = u"""ethylene""",
    longDesc = 
u"""

""",
)

entry(
    index = 3,
    label = "C2H6",
    molecule = 
"""
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
6 H u0 p0 c0 {5,S}
7 H u0 p0 c0 {5,S}
8 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([12.595,15.639,18.64,21.358,25.81,29.3,34.871],'cal/(mol*K)'),
        H298 = (-20.027,'kcal/mol'),
        S298 = (54.832,'cal/(mol*K)'),
    ),
    shortDesc = u"""ethane""",
    longDesc = 
u"""

""",
)

entry(
    index = 4,
    label = "C3H4a",
    molecule = 
"""
1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
2 C u0 p0 c0 {1,S} {3,T}
3 C u0 p0 c0 {2,T} {7,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {1,S}
7 H u0 p0 c0 {3,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([14.568,17.301,19.716,21.794,25.12,27.698,31.833],'cal/(mol*K)'),
        H298 = (44.097,'kcal/mol'),
        S298 = (59.36,'cal/(mol*K)'),
    ),
    shortDesc = u"""methylacetylene""",
    longDesc = 
u"""

""",
)

entry(
    index = 5,
    label = "C3H4b",
    molecule = 
"""
1 C u0 p0 c0 {3,D} {4,S} {5,S}
2 C u0 p0 c0 {3,D} {6,S} {7,S}
3 C u0 p0 c0 {1,D} {2,D}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([14.166,17.182,19.837,22.051,25.406,27.964,32.027],'cal/(mol*K)'),
        H298 = (45.627,'kcal/mol'),
        S298 = (58.238,'cal/(mol*K)'),
    ),
    shortDesc = u"""allene""",
    longDesc = 
u"""

""",
)

entry(
    index = 6,
    label = "C3H6a",
    molecule = 
"""
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S}
3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {3,S}
9 H u0 p0 c0 {3,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([13.367,18.077,22.433,26.047,31.288,35.184,41.217],'cal/(mol*K)'),
        H298 = (12.741,'kcal/mol'),
        S298 = (56.845,'cal/(mol*K)'),
    ),
    shortDesc = u"""cyclopropane""",
    longDesc = 
u"""

""",
)

entry(
    index = 7,
    label = "C3H6b",
    molecule = 
"""
1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
2 C u0 p0 c0 {1,S} {3,D} {7,S}
3 C u0 p0 c0 {2,D} {8,S} {9,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {1,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {3,S}
9 H u0 p0 c0 {3,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([15.442,19.21,22.746,25.847,30.765,34.522,40.435],'cal/(mol*K)'),
        H298 = (4.71,'kcal/mol'),
        S298 = (63.738,'cal/(mol*K)'),
    ),
    shortDesc = u"""propylene""",
    longDesc = 
u"""

""",
)

entry(
    index = 8,
    label = "C3H8",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2  H u0 p0 c0 {1,S}
3  H u0 p0 c0 {1,S}
4  H u0 p0 c0 {1,S}
5  C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
6  H u0 p0 c0 {5,S}
7  H u0 p0 c0 {5,S}
8  C u0 p0 c0 {5,S} {9,S} {10,S} {11,S}
9  H u0 p0 c0 {8,S}
10 H u0 p0 c0 {8,S}
11 H u0 p0 c0 {8,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([17.678,22.44,26.91,30.816,36.991,41.73,49.209],'cal/(mol*K)'),
        H298 = (-25.022,'kcal/mol'),
        S298 = (64.589,'cal/(mol*K)'),
    ),
    shortDesc = u"""propane""",
    longDesc = 
u"""

""",
)

entry(
    index = 9,
    label = "C4H2",
    molecule = 
"""
1 C u0 p0 c0 {2,T} {3,S}
2 C u0 p0 c0 {1,T} {5,S}
3 C u0 p0 c0 {1,S} {4,T}
4 C u0 p0 c0 {3,T} {6,S}
5 H u0 p0 c0 {2,S}
6 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([17.663,20.144,21.871,23.169,25.12,26.601,29.063],'cal/(mol*K)'),
        H298 = (107.552,'kcal/mol'),
        S298 = (59.719,'cal/(mol*K)'),
    ),
    shortDesc = u"""biacetylene""",
    longDesc = 
u"""

""",
)

entry(
    index = 10,
    label = "C4H4",
    molecule = 
"""
1 C u0 p0 c0 {2,D} {3,S} {5,S}
2 C u0 p0 c0 {1,D} {6,S} {7,S}
3 C u0 p0 c0 {1,S} {4,T}
4 C u0 p0 c0 {3,T} {8,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([17.56,21.16,24.25,26.746,30.399,33.16,37.023],'cal/(mol*K)'),
        H298 = (72.802,'kcal/mol'),
        S298 = (66.823,'cal/(mol*K)'),
    ),
    shortDesc = u"""vinylacetylene""",
    longDesc = 
u"""

""",
)

entry(
    index = 11,
    label = "C4H6a",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
2  C u0 p0 c0 {1,S} {3,S} {7,S} {8,S}
3  C u0 p0 c0 {2,S} {4,D} {9,S}
4  C u0 p0 c0 {1,S} {3,D} {10,S}
5  H u0 p0 c0 {1,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([15.494,20.95,25.956,30.102,36.09,40.44,46.941],'cal/(mol*K)'),
        H298 = (37.454,'kcal/mol'),
        S298 = (62.625,'cal/(mol*K)'),
    ),
    shortDesc = u"""cyclobutene""",
    longDesc = 
u"""

""",
)

entry(
    index = 12,
    label = "C4H6b",
    molecule = 
"""
1  C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
2  C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {4,T}
4  C u0 p0 c0 {2,S} {3,T}
5  H u0 p0 c0 {1,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([18.665,22.602,26.343,29.696,35.155,39.321,45.805],'cal/(mol*K)'),
        H298 = (34.872,'kcal/mol'),
        S298 = (67.674,'cal/(mol*K)'),
    ),
    shortDesc = u"""dimethylacetylene""",
    longDesc = 
u"""

""",
)

entry(
    index = 13,
    label = "C4H6c",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
2  C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
3  C u0 p0 c0 {1,S} {4,T}
4  C u0 p0 c0 {3,T} {10,S}
5  H u0 p0 c0 {1,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([19.53,23.885,27.701,30.94,36.011,39.883,46.004],'cal/(mol*K)'),
        H298 = (39.485,'kcal/mol'),
        S298 = (69.357,'cal/(mol*K)'),
    ),
    shortDesc = u"""ethylacetylene""",
    longDesc = 
u"""

""",
)

entry(
    index = 14,
    label = "C4H6d",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}
2  C u0 p0 c0 {1,S} {4,D} {8,S}
3  C u0 p0 c0 {4,D} {9,S} {10,S}
4  C u0 p0 c0 {2,D} {3,D}
5  H u0 p0 c0 {1,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([19.076,23.319,27.185,30.531,35.803,39.794,45.985],'cal/(mol*K)'),
        H298 = (38.792,'kcal/mol'),
        S298 = (69.918,'cal/(mol*K)'),
    ),
    shortDesc = u"""1,2-butadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 15,
    label = "C4H6e",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,D} {5,S}
2  C u0 p0 c0 {1,S} {4,D} {6,S}
3  C u0 p0 c0 {1,D} {7,S} {8,S}
4  C u0 p0 c0 {2,D} {9,S} {10,S}
5  H u0 p0 c0 {1,S}
6  H u0 p0 c0 {2,S}
7  H u0 p0 c0 {3,S}
8  H u0 p0 c0 {3,S}
9  H u0 p0 c0 {4,S}
10 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([19.179,24.593,29.18,32.76,37.684,41.372,47.213],'cal/(mol*K)'),
        H298 = (26.292,'kcal/mol'),
        S298 = (66.631,'cal/(mol*K)'),
    ),
    shortDesc = u"""butadiene (1,3 butadiene)""",
    longDesc = 
u"""

""",
)

entry(
    index = 16,
    label = "C4H8a",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2  C u0 p0 c0 {1,S} {3,S} {6,S} {7,S}
3  C u0 p0 c0 {1,S} {2,S} {8,S} {9,S}
4  C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
5  H u0 p0 c0 {1,S}
6  H u0 p0 c0 {2,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {3,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([19.762,25.959,31.503,36.089,42.842,47.88,55.693],'cal/(mol*K)'),
        H298 = (5.977,'kcal/mol'),
        S298 = (68.284,'cal/(mol*K)'),
    ),
    shortDesc = u"""methylcyclopropane""",
    longDesc = 
u"""

""",
)

entry(
    index = 17,
    label = "C4H8b",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
2  C u0 p0 c0 {1,S} {3,S} {7,S} {8,S}
3  C u0 p0 c0 {2,S} {4,S} {9,S} {10,S}
4  C u0 p0 c0 {1,S} {3,S} {11,S} {12,S}
5  H u0 p0 c0 {1,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([16.977,23.253,29.166,34.197,41.711,47.244,55.598],'cal/(mol*K)'),
        H298 = (6.79,'kcal/mol'),
        S298 = (63.315,'cal/(mol*K)'),
    ),
    shortDesc = u"""cyclobutane""",
    longDesc = 
u"""

""",
)

entry(
    index = 18,
    label = "C4H8c",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
2  C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
3  C u0 p0 c0 {1,S} {4,D} {10,S}
4  C u0 p0 c0 {3,D} {11,S} {12,S}
5  H u0 p0 c0 {1,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([20.549,25.899,30.846,35.126,41.804,46.85,54.711],'cal/(mol*K)'),
        H298 = (-0.117,'kcal/mol'),
        S298 = (73.574,'cal/(mol*K)'),
    ),
    shortDesc = u"""1-butene""",
    longDesc = 
u"""

""",
)

entry(
    index = 19,
    label = "C4H8d",
    molecule = 
"""
1  C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
2  C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {4,D} {11,S}
4  C u0 p0 c0 {2,S} {3,D} {12,S}
5  H u0 p0 c0 {1,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([20.549,25.899,30.846,35.126,41.804,46.85,54.711],'cal/(mol*K)'),
        H298 = (-2.149,'kcal/mol'),
        S298 = (71.609,'cal/(mol*K)'),
    ),
    shortDesc = u"""2-butene""",
    longDesc = 
u"""

""",
)

entry(
    index = 20,
    label = "C4H8g",
    molecule = 
"""
1  C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
2  C u0 p0 c0 {3,S} {8,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {2,S} {4,D}
4  C u0 p0 c0 {3,D} {11,S} {12,S}
5  H u0 p0 c0 {1,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([21.15,26.246,30.915,35.025,41.659,46.714,54.632],'cal/(mol*K)'),
        H298 = (-4.085,'kcal/mol'),
        S298 = (70.047,'cal/(mol*K)'),
    ),
    shortDesc = u"""isobutene""",
    longDesc = 
u"""

""",
)

entry(
    index = 21,
    label = "C4H10a",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
2  C u0 p0 c0 {1,S} {4,S} {7,S} {8,S}
3  C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
4  C u0 p0 c0 {2,S} {12,S} {13,S} {14,S}
5  H u0 p0 c0 {1,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([23.65,29.756,35.531,40.549,48.37,54.34,63.671],'cal/(mol*K)'),
        H298 = (-30.303,'kcal/mol'),
        S298 = (72.741,'cal/(mol*K)'),
    ),
    shortDesc = u"""butane""",
    longDesc = 
u"""

""",
)

entry(
    index = 22,
    label = "C4H10b",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2  C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
3  C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
4  C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
5  H u0 p0 c0 {1,S}
6  H u0 p0 c0 {2,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([23.221,29.722,35.669,40.774,48.671,54.601,63.819],'cal/(mol*K)'),
        H298 = (-32.263,'kcal/mol'),
        S298 = (70.577,'cal/(mol*K)'),
    ),
    shortDesc = u"""isobutane""",
    longDesc = 
u"""

""",
)

entry(
    index = 23,
    label = "C5H6a",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {6,S} {7,S}
2  C u0 p0 c0 {1,S} {4,D} {8,S}
3  C u0 p0 c0 {1,S} {5,D} {9,S}
4  C u0 p0 c0 {2,D} {5,S} {10,S}
5  C u0 p0 c0 {3,D} {4,S} {11,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([18.142,24.567,30.222,34.786,41.207,45.782,52.562],'cal/(mol*K)'),
        H298 = (32.1,'kcal/mol'),
        S298 = (65.519,'cal/(mol*K)'),
    ),
    shortDesc = u"""cyclopentadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 24,
    label = "C5H6b",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {3,D} {4,S}
3  C u0 p0 c0 {2,D} {9,S} {10,S}
4  C u0 p0 c0 {2,S} {5,T}
5  C u0 p0 c0 {4,T} {11,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([23.022,27.811,32.32,36.109,41.631,45.64,51.808],'cal/(mol*K)'),
        H298 = (62.143,'kcal/mol'),
        S298 = (66.879,'cal/(mol*K)'),
    ),
    shortDesc = u"""2-methyl-1-butene-3-yne""",
    longDesc = 
u"""

""",
)

entry(
    index = 25,
    label = "C5H6c",
    molecule = 
"""
1  C u0 p0 c0 {4,S} {6,S} {7,S} {8,S}
2  C u0 p0 c0 {3,D} {5,S} {9,S}
3  C u0 p0 c0 {2,D} {10,S} {11,S}
4  C u0 p0 c0 {1,S} {5,T}
5  C u0 p0 c0 {2,S} {4,T}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([22.046,26.739,31.178,34.936,40.551,44.779,50.831],'cal/(mol*K)'),
        H298 = (59.514,'kcal/mol'),
        S298 = (74.895,'cal/(mol*K)'),
    ),
    shortDesc = u"""1-pentene-3-yne""",
    longDesc = 
u"""

""",
)

entry(
    index = 26,
    label = "C5H6d",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {4,S} {6,S} {7,S}
2  C u0 p0 c0 {1,S} {3,D} {8,S}
3  C u0 p0 c0 {2,D} {9,S} {10,S}
4  C u0 p0 c0 {1,S} {5,T}
5  C u0 p0 c0 {4,T} {11,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([22.597,27.206,31.524,35.169,40.635,44.814,50.871],'cal/(mol*K)'),
        H298 = (64.294,'kcal/mol'),
        S298 = (73.292,'cal/(mol*K)'),
    ),
    shortDesc = u"""1-pentene-4-yne""",
    longDesc = 
u"""

""",
)

entry(
    index = 27,
    label = "C5H6e",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {3,D} {9,S}
3  C u0 p0 c0 {2,D} {4,S} {10,S}
4  C u0 p0 c0 {3,S} {5,T}
5  C u0 p0 c0 {4,T} {11,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([23.304,27.67,31.834,35.595,41.966,47.086,53.23],'cal/(mol*K)'),
        H298 = (61.983,'kcal/mol'),
        S298 = (71.688,'cal/(mol*K)'),
    ),
    shortDesc = u"""cis-3-penteN-1-yne""",
    longDesc = 
u"""

""",
)

entry(
    index = 28,
    label = "C5H8a",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2  C u0 p0 c0 {1,S} {3,S} {6,S} {7,S}
3  C u0 p0 c0 {1,S} {2,S} {8,S} {9,S}
4  C u0 p0 c0 {1,S} {5,S} {10,S} {11,S}
5  C u0 p0 c0 {1,S} {4,S} {12,S} {13,S}
6  H u0 p0 c0 {2,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {3,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {5,S}
13 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([21.187,28.293,34.909,40.303,47.911,53.511,59.745],'cal/(mol*K)'),
        H298 = (44.266,'kcal/mol'),
        S298 = (67.571,'cal/(mol*K)'),
    ),
    shortDesc = u"""spiropentane""",
    longDesc = 
u"""

""",
)

entry(
    index = 29,
    label = "C5H8b",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {6,S} {7,S}
2  C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
3  C u0 p0 c0 {1,S} {4,S} {10,S} {11,S}
4  C u0 p0 c0 {3,S} {5,D} {12,S}
5  C u0 p0 c0 {2,S} {4,D} {13,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([19.557,26.688,33.222,38.688,46.726,52.581,61.305],'cal/(mol*K)'),
        H298 = (8.105,'kcal/mol'),
        S298 = (69.656,'cal/(mol*K)'),
    ),
    shortDesc = u"""cyclopentene""",
    longDesc = 
u"""

""",
)

entry(
    index = 30,
    label = "C5H8c",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {3,S} {4,D}
3  C u0 p0 c0 {2,S} {5,D} {9,S}
4  C u0 p0 c0 {2,D} {12,S} {13,S}
5  C u0 p0 c0 {3,D} {10,S} {11,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {5,S}
11 H u0 p0 c0 {5,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([24.666,30.929,36.367,40.931,47.945,53.179,61.233],'cal/(mol*K)'),
        H298 = (18.119,'kcal/mol'),
        S298 = (75.265,'cal/(mol*K)'),
    ),
    shortDesc = u"""isoprene""",
    longDesc = 
u"""

""",
)

entry(
    index = 31,
    label = "C5H8d",
    molecule = 
"""
1  C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
2  C u0 p0 c0 {3,S} {9,S} {10,S} {11,S}
3  C u0 p0 c0 {1,S} {2,S} {5,D}
4  C u0 p0 c0 {5,D} {12,S} {13,S}
5  C u0 p0 c0 {3,D} {4,D}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([25.26,30.709,35.619,39.918,46.845,52.079,60.182],'cal/(mol*K)'),
        H298 = (30.857,'kcal/mol'),
        S298 = (76.868,'cal/(mol*K)'),
    ),
    shortDesc = u"""3-methyl-1,2-butadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 32,
    label = "C5H8e",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {6,S} {7,S}
2  C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {5,D} {11,S}
4  C u0 p0 c0 {5,D} {12,S} {13,S}
5  C u0 p0 c0 {3,D} {4,D}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([24.252,30.229,35.684,40.368,47.562,52.82,61.185],'cal/(mol*K)'),
        H298 = (33.63,'kcal/mol'),
        S298 = (80.075,'cal/(mol*K)'),
    ),
    shortDesc = u"""1,2-pentadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 33,
    label = "C5H8g",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {3,D} {9,S}
3  C u0 p0 c0 {2,D} {4,S} {11,S}
4  C u0 p0 c0 {3,S} {5,D} {10,S}
5  C u0 p0 c0 {4,D} {12,S} {13,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {5,S}
13 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([24.478,30.986,36.96,41.909,49.039,54.08,60.38],'cal/(mol*K)'),
        H298 = (18.118,'kcal/mol'),
        S298 = (75.505,'cal/(mol*K)'),
    ),
    shortDesc = u"""trans-1,3-pentadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 34,
    label = "C5H8h",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {6,S} {7,S}
2  C u0 p0 c0 {1,S} {4,D} {8,S}
3  C u0 p0 c0 {1,S} {5,D} {9,S}
4  C u0 p0 c0 {2,D} {10,S} {11,S}
5  C u0 p0 c0 {3,D} {12,S} {13,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {5,S}
13 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([26.17,32.023,37.18,41.422,47.801,52.739,58.883],'cal/(mol*K)'),
        H298 = (25.265,'kcal/mol'),
        S298 = (79.833,'cal/(mol*K)'),
    ),
    shortDesc = u"""1,4-pentadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 35,
    label = "C5H8i",
    molecule = 
"""
1  C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
2  C u0 p0 c0 {4,S} {9,S} {10,S} {11,S}
3  C u0 p0 c0 {1,S} {5,D} {12,S}
4  C u0 p0 c0 {2,S} {5,D} {13,S}
5  C u0 p0 c0 {3,D} {4,D}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([23.98,29.47,34.536,38.982,46.128,51.625,59.99],'cal/(mol*K)'),
        H298 = (31.814,'kcal/mol'),
        S298 = (78.712,'cal/(mol*K)'),
    ),
    shortDesc = u"""2,3-pentadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 36,
    label = "C5H8j",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {6,S} {7,S}
2  C u0 p0 c0 {1,S} {4,S} {8,S} {9,S}
3  C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
4  C u0 p0 c0 {2,S} {5,T}
5  C u0 p0 c0 {4,T} {13,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([25.823,31.178,36.152,40.435,47.023,51.926,59.916],'cal/(mol*K)'),
        H298 = (34.514,'kcal/mol'),
        S298 = (78.887,'cal/(mol*K)'),
    ),
    shortDesc = u"""1-pentyne""",
    longDesc = 
u"""

""",
)

entry(
    index = 37,
    label = "C5H8k",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {4,S} {6,S} {7,S}
2  C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
3  C u0 p0 c0 {5,S} {11,S} {12,S} {13,S}
4  C u0 p0 c0 {1,S} {5,T}
5  C u0 p0 c0 {3,S} {4,T}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([23.672,29.093,34.263,38.798,45.957,51.394,59.302],'cal/(mol*K)'),
        H298 = (28.85,'kcal/mol'),
        S298 = (72.876,'cal/(mol*K)'),
    ),
    shortDesc = u"""2-pentyne""",
    longDesc = 
u"""

""",
)

entry(
    index = 38,
    label = "C5H8l",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {6,S}
2  C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
3  C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
4  C u0 p0 c0 {1,S} {5,T}
5  C u0 p0 c0 {4,T} {13,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([25.823,31.012,35.955,40.37,47.434,52.61,60.706],'cal/(mol*K)'),
        H298 = (32.602,'kcal/mol'),
        S298 = (76.467,'cal/(mol*K)'),
    ),
    shortDesc = u"""3-methyl-1-butyne""",
    longDesc = 
u"""

""",
)

entry(
    index = 39,
    label = "C5H10a",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2  C u0 p0 c0 {1,S} {3,S} {6,S} {7,S}
3  C u0 p0 c0 {1,S} {2,S} {8,S} {9,S}
4  C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
5  C u0 p0 c0 {1,S} {13,S} {14,S} {15,S}
6  H u0 p0 c0 {2,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {3,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([25.72,33.307,40.22,45.946,54.281,60.55,71.025],'cal/(mol*K)'),
        H298 = (-1.957,'kcal/mol'),
        S298 = (73.551,'cal/(mol*K)'),
    ),
    shortDesc = u"""1,1-dimethylcyclopropane""",
    longDesc = 
u"""

""",
)

entry(
    index = 40,
    label = "C5H10c",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {6,S}
2  C u0 p0 c0 {1,S} {3,S} {5,S} {7,S}
3  C u0 p0 c0 {1,S} {2,S} {8,S} {9,S}
4  C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
5  C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {3,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([25.371,32.768,39.429,45.06,53.628,60.029,69.912],'cal/(mol*K)'),
        H298 = (-0.762,'kcal/mol'),
        S298 = (75.715,'cal/(mol*K)'),
    ),
    shortDesc = u"""1,trans-2-dimethylcyclopropane""",
    longDesc = 
u"""

""",
)

entry(
    index = 41,
    label = "C5H10d",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {6,S}
2  C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {2,S} {11,S} {12,S}
4  C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
5  C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {4,S}
8  H u0 p0 c0 {4,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([23.606,31.872,39.271,45.347,54.415,61.429,71.683],'cal/(mol*K)'),
        H298 = (0.768,'kcal/mol'),
        S298 = (79.003,'cal/(mol*K)'),
    ),
    shortDesc = u"""ethylcyclopropane""",
    longDesc = 
u"""

""",
)

entry(
    index = 42,
    label = "C5H10e",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
2  C u0 p0 c0 {1,S} {4,S} {7,S} {8,S}
3  C u0 p0 c0 {1,S} {4,S} {11,S} {12,S}
4  C u0 p0 c0 {2,S} {3,S} {9,S} {10,S}
5  C u0 p0 c0 {1,S} {13,S} {14,S} {15,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {4,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([22.494,30.954,38.779,45.282,54.794,61.855,71.473],'cal/(mol*K)'),
        H298 = (-1.622,'kcal/mol'),
        S298 = (70.506,'cal/(mol*K)'),
    ),
    shortDesc = u"""methylcyclobutane""",
    longDesc = 
u"""

""",
)

entry(
    index = 43,
    label = "C5H10f",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}
2  C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
3  C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
4  C u0 p0 c0 {3,S} {5,S} {12,S} {13,S}
5  C u0 p0 c0 {1,S} {4,S} {14,S} {15,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([19.928,28.135,35.863,42.446,52.285,59.484,70.249],'cal/(mol*K)'),
        H298 = (-18.424,'kcal/mol'),
        S298 = (69.946,'cal/(mol*K)'),
    ),
    shortDesc = u"""cyclopentane""",
    longDesc = 
u"""

""",
)

entry(
    index = 44,
    label = "C5H10g",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {6,S} {7,S}
2  C u0 p0 c0 {1,S} {4,S} {8,S} {9,S}
3  C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
4  C u0 p0 c0 {2,S} {5,D} {13,S}
5  C u0 p0 c0 {4,D} {14,S} {15,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([27.145,33.157,38.919,44.203,53.01,59.451,68.484],'cal/(mol*K)'),
        H298 = (-5.088,'kcal/mol'),
        S298 = (82.929,'cal/(mol*K)'),
    ),
    shortDesc = u"""1-pentene""",
    longDesc = 
u"""

""",
)

entry(
    index = 45,
    label = "C5H10j",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {4,S} {6,S} {7,S}
2  C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
3  C u0 p0 c0 {5,S} {11,S} {12,S} {13,S}
4  C u0 p0 c0 {1,S} {5,D} {15,S}
5  C u0 p0 c0 {3,S} {4,D} {14,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([26.84,32.75,38.432,43.677,52.515,59.037,68.006],'cal/(mol*K)'),
        H298 = (-7.431,'kcal/mol'),
        S298 = (82.047,'cal/(mol*K)'),
    ),
    shortDesc = u"""trans-2-pentene""",
    longDesc = 
u"""

""",
)

entry(
    index = 46,
    label = "C5H10k",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {4,S} {6,S} {7,S}
2  C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
3  C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
4  C u0 p0 c0 {1,S} {3,S} {5,D}
5  C u0 p0 c0 {4,D} {14,S} {15,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([26.417,33.18,39.388,44.76,53.155,59.441,69.144],'cal/(mol*K)'),
        H298 = (-8.339,'kcal/mol'),
        S298 = (81.166,'cal/(mol*K)'),
    ),
    shortDesc = u"""2-methyl-1-butene""",
    longDesc = 
u"""

""",
)

entry(
    index = 47,
    label = "C5H10l",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {6,S}
2  C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
3  C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
4  C u0 p0 c0 {1,S} {5,D} {13,S}
5  C u0 p0 c0 {4,D} {14,S} {15,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([26.213,33.376,39.969,45.57,53.929,60.007,70.388],'cal/(mol*K)'),
        H298 = (-6.594,'kcal/mol'),
        S298 = (79.963,'cal/(mol*K)'),
    ),
    shortDesc = u"""3-methyl-1-butene""",
    longDesc = 
u"""

""",
)

entry(
    index = 48,
    label = "C5H10m",
    molecule = 
"""
1  C u0 p0 c0 {4,S} {6,S} {7,S} {8,S}
2  C u0 p0 c0 {4,S} {9,S} {10,S} {11,S}
3  C u0 p0 c0 {5,S} {12,S} {13,S} {14,S}
4  C u0 p0 c0 {1,S} {2,S} {5,D}
5  C u0 p0 c0 {3,S} {4,D} {15,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {3,S}
15 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([25.219,31.88,38.074,43.486,52.055,58.556,68.642],'cal/(mol*K)'),
        H298 = (-9.749,'kcal/mol'),
        S298 = (80.926,'cal/(mol*K)'),
    ),
    shortDesc = u"""2-methyl-2-butene""",
    longDesc = 
u"""

""",
)

entry(
    index = 49,
    label = "C5H12a",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {8,S} {9,S}
2  C u0 p0 c0 {1,S} {4,S} {6,S} {7,S}
3  C u0 p0 c0 {1,S} {5,S} {10,S} {11,S}
4  C u0 p0 c0 {2,S} {12,S} {13,S} {14,S}
5  C u0 p0 c0 {3,S} {15,S} {16,S} {17,S}
6  H u0 p0 c0 {2,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {1,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {5,S}
17 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([28.832,36.48,43.64,49.934,59.9,67.299,79.001],'cal/(mol*K)'),
        H298 = (-35.083,'kcal/mol'),
        S298 = (83.459,'cal/(mol*K)'),
    ),
    shortDesc = u"""pentane""",
    longDesc = 
u"""

""",
)

entry(
    index = 50,
    label = "C5H12b",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {6,S}
2  C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
3  C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
4  C u0 p0 c0 {1,S} {15,S} {16,S} {17,S}
5  C u0 p0 c0 {2,S} {9,S} {10,S} {11,S}
6  H u0 p0 c0 {1,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {5,S}
10 H u0 p0 c0 {5,S}
11 H u0 p0 c0 {5,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {3,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {4,S}
17 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([28.555,36.428,43.8,50.251,60.5,68.401,80.999],'cal/(mol*K)'),
        H298 = (-36.732,'kcal/mol'),
        S298 = (82.177,'cal/(mol*K)'),
    ),
    shortDesc = u"""isopentane""",
    longDesc = 
u"""

""",
)

entry(
    index = 51,
    label = "C5H12c",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2  C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
3  C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
4  C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
5  C u0 p0 c0 {1,S} {15,S} {16,S} {17,S}
6  H u0 p0 c0 {2,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {5,S}
17 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([29.026,37.075,44.689,51.437,62.4,71.2,85.999],'cal/(mol*K)'),
        H298 = (-40.126,'kcal/mol'),
        S298 = (73.118,'cal/(mol*K)'),
    ),
    shortDesc = u"""neopentane""",
    longDesc = 
u"""

""",
)

entry(
    index = 52,
    label = "C6H6",
    molecule = 
"""
1  C u0 p0 c0 {2,B} {6,B} {7,S}
2  C u0 p0 c0 {1,B} {3,B} {8,S}
3  C u0 p0 c0 {2,B} {4,B} {9,S}
4  C u0 p0 c0 {3,B} {5,B} {10,S}
5  C u0 p0 c0 {4,B} {6,B} {11,S}
6  C u0 p0 c0 {1,B} {5,B} {12,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {5,S}
12 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([19.837,27.015,33.303,38.38,45.521,50.533,57.873],'cal/(mol*K)'),
        H298 = (19.815,'kcal/mol'),
        S298 = (64.325,'cal/(mol*K)'),
    ),
    shortDesc = u"""benzene""",
    longDesc = 
u"""

""",
)

entry(
    index = 53,
    label = "C6H8a",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {4,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
3  C u0 p0 c0 {2,S} {5,D} {11,S}
4  C u0 p0 c0 {1,S} {6,D} {12,S}
5  C u0 p0 c0 {3,D} {6,S} {13,S}
6  C u0 p0 c0 {4,D} {5,S} {14,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([22.647,30.471,37.763,43.779,52.271,58.425,68.532],'cal/(mol*K)'),
        H298 = (25.385,'kcal/mol'),
        S298 = (72.469,'cal/(mol*K)'),
    ),
    shortDesc = u"""1,3-cyclohexadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 54,
    label = "C6H8b",
    molecule = 
"""
1  C u0 p0 c0 {3,S} {4,S} {7,S} {8,S}
2  C u0 p0 c0 {3,S} {9,S} {10,S} {11,S}
3  C u0 p0 c0 {1,S} {2,S} {5,D}
4  C u0 p0 c0 {1,S} {6,D} {12,S}
5  C u0 p0 c0 {3,D} {6,S} {13,S}
6  C u0 p0 c0 {4,D} {5,S} {14,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([24.552,32.67,39.863,45.589,53.36,58.772,66.986],'cal/(mol*K)'),
        H298 = (23.903,'kcal/mol'),
        S298 = (76.236,'cal/(mol*K)'),
    ),
    shortDesc = u"""methylcyclopentadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 55,
    label = "C6H8c",
    molecule = 
"""
1  C u0 p0 c0 {4,S} {5,S} {7,S} {8,S}
2  C u0 p0 c0 {3,S} {6,S} {9,S} {10,S}
3  C u0 p0 c0 {2,S} {4,D} {11,S}
4  C u0 p0 c0 {1,S} {3,D} {12,S}
5  C u0 p0 c0 {1,S} {6,D} {13,S}
6  C u0 p0 c0 {2,S} {5,D} {14,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([22.829,30.664,37.691,43.541,52.151,58.341,67.495],'cal/(mol*K)'),
        H298 = (26.054,'kcal/mol'),
        S298 = (74.714,'cal/(mol*K)'),
    ),
    shortDesc = u"""1,4-cyclohexadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 56,
    label = "C6H10a",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {5,S} {11,S} {12,S}
3  C u0 p0 c0 {1,S} {6,S} {9,S} {10,S}
4  C u0 p0 c0 {5,S} {13,S} {14,S} {15,S}
5  C u0 p0 c0 {2,S} {4,S} {6,D}
6  C u0 p0 c0 {3,S} {5,D} {16,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {2,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([24.196,32.355,40.282,47.17,57.345,64.115,75.35],'cal/(mol*K)'),
        H298 = (-0.881,'kcal/mol'),
        S298 = (77.969,'cal/(mol*K)'),
    ),
    shortDesc = u"""1-methylcyclopentene""",
    longDesc = 
u"""

""",
)

entry(
    index = 57,
    label = "C6H10b",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {4,S} {5,S} {7,S}
2  C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
3  C u0 p0 c0 {2,S} {6,S} {10,S} {11,S}
4  C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
5  C u0 p0 c0 {1,S} {6,D} {16,S}
6  C u0 p0 c0 {3,S} {5,D} {15,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([24.05,32.44,40.392,47.129,57.122,64.532,75.526],'cal/(mol*K)'),
        H298 = (1.198,'kcal/mol'),
        S298 = (79.012,'cal/(mol*K)'),
    ),
    shortDesc = u"""3-methylcyclopentene""",
    longDesc = 
u"""

""",
)

entry(
    index = 58,
    label = "C6H10c",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {7,S}
2  C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
3  C u0 p0 c0 {1,S} {6,S} {10,S} {11,S}
4  C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
5  C u0 p0 c0 {2,S} {6,D} {15,S}
6  C u0 p0 c0 {3,S} {5,D} {16,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([24.032,32.39,40.36,47.149,57.187,64.375,75.656],'cal/(mol*K)'),
        H298 = (2.656,'kcal/mol'),
        S298 = (78.611,'cal/(mol*K)'),
    ),
    shortDesc = u"""4-methylcyclopentene""",
    longDesc = 
u"""

""",
)

entry(
    index = 59,
    label = "C6H10d",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {4,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {6,S} {11,S} {12,S}
4  C u0 p0 c0 {2,S} {5,S} {13,S} {14,S}
5  C u0 p0 c0 {4,S} {6,D} {15,S}
6  C u0 p0 c0 {3,S} {5,D} {16,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([24.424,33.312,41.42,48.265,58.485,65.87,76.912],'cal/(mol*K)'),
        H298 = (-1.192,'kcal/mol'),
        S298 = (74.202,'cal/(mol*K)'),
    ),
    shortDesc = u"""cyclohexene""",
    longDesc = 
u"""

""",
)

entry(
    index = 60,
    label = "C6H10e",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {4,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
4  C u0 p0 c0 {2,S} {6,D} {14,S}
5  C u0 p0 c0 {6,D} {15,S} {16,S}
6  C u0 p0 c0 {4,D} {5,D}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([30.776,37.594,43.911,49.494,58.394,64.836,74.278],'cal/(mol*K)'),
        H298 = (28.931,'kcal/mol'),
        S298 = (88.451,'cal/(mol*K)'),
    ),
    shortDesc = u"""1,2-hexadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 61,
    label = "C6H10f",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
3  C u0 p0 c0 {1,S} {4,D} {12,S}
4  C u0 p0 c0 {3,D} {5,S} {13,S}
5  C u0 p0 c0 {4,S} {6,D} {14,S}
6  C u0 p0 c0 {5,D} {15,S} {16,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([28.41,36.125,43.134,48.955,57.688,64.479,73.87],'cal/(mol*K)'),
        H298 = (18.043,'kcal/mol'),
        S298 = (90.457,'cal/(mol*K)'),
    ),
    shortDesc = u"""1,cis-3-hexadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 62,
    label = "C6H10h",
    molecule = 
"""
1  C u0 p0 c0 {3,S} {5,S} {7,S} {8,S}
2  C u0 p0 c0 {4,S} {9,S} {10,S} {11,S}
3  C u0 p0 c0 {1,S} {4,D} {13,S}
4  C u0 p0 c0 {2,S} {3,D} {14,S}
5  C u0 p0 c0 {1,S} {6,D} {12,S}
6  C u0 p0 c0 {5,D} {15,S} {16,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {5,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([28.893,35.915,42.696,48.493,57.219,63.907,73.981],'cal/(mol*K)'),
        H298 = (17.79,'kcal/mol'),
        S298 = (88.21,'cal/(mol*K)'),
    ),
    shortDesc = u"""1,4-hexadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 63,
    label = "C6H10k",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {4,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {5,D} {11,S}
4  C u0 p0 c0 {2,S} {6,D} {12,S}
5  C u0 p0 c0 {3,D} {13,S} {14,S}
6  C u0 p0 c0 {4,D} {15,S} {16,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([28.632,36.283,43.275,49.121,57.824,64.337,73.707],'cal/(mol*K)'),
        H298 = (20.103,'kcal/mol'),
        S298 = (89.11,'cal/(mol*K)'),
    ),
    shortDesc = u"""1,5-hexadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 64,
    label = "C6H10l",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {4,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
3  C u0 p0 c0 {5,S} {12,S} {13,S} {14,S}
4  C u0 p0 c0 {1,S} {6,D} {16,S}
5  C u0 p0 c0 {3,S} {6,D} {15,S}
6  C u0 p0 c0 {4,D} {5,D}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {3,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([29.852,36.839,43.276,48.877,57.727,64.341,73.711],'cal/(mol*K)'),
        H298 = (26.969,'kcal/mol'),
        S298 = (87.979,'cal/(mol*K)'),
    ),
    shortDesc = u"""2,3-hexadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 65,
    label = "C6H10p",
    molecule = 
"""
1  C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
2  C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
3  C u0 p0 c0 {1,S} {5,D} {13,S}
4  C u0 p0 c0 {2,S} {6,D} {14,S}
5  C u0 p0 c0 {3,D} {6,S} {15,S}
6  C u0 p0 c0 {4,D} {5,S} {16,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {1,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {2,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([29.573,37.091,43.906,49.602,58.12,64.514,73.909],'cal/(mol*K)'),
        H298 = (10.351,'kcal/mol'),
        S298 = (85.261,'cal/(mol*K)'),
    ),
    shortDesc = u"""trans-2,trans-4-hexadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 66,
    label = "C6H10q",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {4,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
3  C u0 p0 c0 {4,S} {12,S} {13,S} {14,S}
4  C u0 p0 c0 {1,S} {3,S} {6,D}
5  C u0 p0 c0 {6,D} {15,S} {16,S}
6  C u0 p0 c0 {4,D} {5,D}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {3,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([29.573,37.091,43.906,49.602,58.12,64.514,73.909],'cal/(mol*K)'),
        H298 = (26.592,'kcal/mol'),
        S298 = (87.458,'cal/(mol*K)'),
    ),
    shortDesc = u"""3-methyl-1,2-pentadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 67,
    label = "C6H10r",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {7,S}
2  C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
4  C u0 p0 c0 {1,S} {6,D} {14,S}
5  C u0 p0 c0 {6,D} {15,S} {16,S}
6  C u0 p0 c0 {4,D} {5,D}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([29.573,37.091,43.906,49.602,58.12,64.514,73.909],'cal/(mol*K)'),
        H298 = (15.593,'kcal/mol'),
        S298 = (85.702,'cal/(mol*K)'),
    ),
    shortDesc = u"""4-methyl-1,2-pentadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 68,
    label = "C6H10s",
    molecule = 
"""
1  C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
2  C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
3  C u0 p0 c0 {1,S} {4,D} {5,S}
4  C u0 p0 c0 {2,S} {3,D} {13,S}
5  C u0 p0 c0 {3,S} {6,D} {14,S}
6  C u0 p0 c0 {5,D} {15,S} {16,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {1,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {2,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([30.287,37.182,43.608,49.356,58.826,66.003,75.626],'cal/(mol*K)'),
        H298 = (17.789,'kcal/mol'),
        S298 = (88.21,'cal/(mol*K)'),
    ),
    shortDesc = u"""3-methyl-1,3-pentadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 69,
    label = "C6H10t",
    molecule = 
"""
1  C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
2  C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
3  C u0 p0 c0 {1,S} {5,S} {6,D}
4  C u0 p0 c0 {2,S} {5,D} {13,S}
5  C u0 p0 c0 {3,S} {4,D} {14,S}
6  C u0 p0 c0 {3,D} {15,S} {16,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {1,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {2,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([29.573,37.091,43.906,49.602,58.12,64.514,73.909],'cal/(mol*K)'),
        H298 = (15.703,'kcal/mol'),
        S298 = (89.462,'cal/(mol*K)'),
    ),
    shortDesc = u"""2-methyl-1,cis-3-pentadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 70,
    label = "C6H10x",
    molecule = 
"""
1  C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
2  C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
3  C u0 p0 c0 {1,S} {2,S} {4,D}
4  C u0 p0 c0 {3,D} {5,S} {13,S}
5  C u0 p0 c0 {4,S} {6,D} {14,S}
6  C u0 p0 c0 {5,D} {15,S} {16,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {1,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {2,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([29.573,37.091,43.906,49.602,58.12,64.514,73.909],'cal/(mol*K)'),
        H298 = (15.703,'kcal/mol'),
        S298 = (89.462,'cal/(mol*K)'),
    ),
    shortDesc = u"""4-methyl-1,3-pentadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 71,
    label = "C6H10y",
    molecule = 
"""
1  C u0 p0 c0 {3,S} {4,S} {7,S} {8,S}
2  C u0 p0 c0 {3,S} {9,S} {10,S} {11,S}
3  C u0 p0 c0 {1,S} {2,S} {5,D}
4  C u0 p0 c0 {1,S} {6,D} {12,S}
5  C u0 p0 c0 {3,D} {13,S} {14,S}
6  C u0 p0 c0 {4,D} {15,S} {16,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([31.317,38.882,45.595,51.108,59.203,65.303,74.813],'cal/(mol*K)'),
        H298 = (17.665,'kcal/mol'),
        S298 = (89.934,'cal/(mol*K)'),
    ),
    shortDesc = u"""2-methyl-1,4-pentadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 72,
    label = "C6H10z",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {7,S}
2  C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {5,D} {11,S}
4  C u0 p0 c0 {1,S} {6,D} {12,S}
5  C u0 p0 c0 {3,D} {13,S} {14,S}
6  C u0 p0 c0 {4,D} {15,S} {16,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([31.317,38.882,45.595,51.108,59.203,65.303,74.813],'cal/(mol*K)'),
        H298 = (18.743,'kcal/mol'),
        S298 = (88.652,'cal/(mol*K)'),
    ),
    shortDesc = u"""3-methyl-1,4-pentadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 73,
    label = "C6H10aa",
    molecule = 
"""
1  C u0 p0 c0 {4,S} {7,S} {8,S} {9,S}
2  C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
3  C u0 p0 c0 {5,S} {13,S} {14,S} {15,S}
4  C u0 p0 c0 {1,S} {2,S} {6,D}
5  C u0 p0 c0 {3,S} {6,D} {16,S}
6  C u0 p0 c0 {4,D} {5,D}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {1,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {2,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {3,S}
15 H u0 p0 c0 {3,S}
16 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([31.317,38.882,45.595,51.108,59.203,65.303,74.813],'cal/(mol*K)'),
        H298 = (24.629,'kcal/mol'),
        S298 = (86.984,'cal/(mol*K)'),
    ),
    shortDesc = u"""2-methyl-2,3-pentadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 74,
    label = "C6H10bb",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
3  C u0 p0 c0 {1,S} {4,S} {5,D}
4  C u0 p0 c0 {3,S} {6,D} {12,S}
5  C u0 p0 c0 {3,D} {13,S} {14,S}
6  C u0 p0 c0 {4,D} {15,S} {16,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([31.317,38.882,45.595,51.108,59.203,65.303,74.813],'cal/(mol*K)'),
        H298 = (17.665,'kcal/mol'),
        S298 = (89.934,'cal/(mol*K)'),
    ),
    shortDesc = u"""2-ethyl-1,3-butadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 75,
    label = "C6H10cc",
    molecule = 
"""
1  C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
2  C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
3  C u0 p0 c0 {1,S} {4,S} {5,D}
4  C u0 p0 c0 {2,S} {3,S} {6,D}
5  C u0 p0 c0 {3,D} {13,S} {14,S}
6  C u0 p0 c0 {4,D} {15,S} {16,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {1,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {2,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([31.317,38.882,45.595,51.108,59.203,65.303,74.813],'cal/(mol*K)'),
        H298 = (10.781,'kcal/mol'),
        S298 = (81.333,'cal/(mol*K)'),
    ),
    shortDesc = u"""2,3-dimethyl-1,3-butadiene""",
    longDesc = 
u"""

""",
)

entry(
    index = 76,
    label = "C6H10dd",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {4,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {5,S} {11,S} {12,S}
4  C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
5  C u0 p0 c0 {3,S} {6,T}
6  C u0 p0 c0 {5,T} {16,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([31.427,38.157,44.442,49.843,58.034,64,73.848],'cal/(mol*K)'),
        H298 = (29.567,'kcal/mol'),
        S298 = (88.226,'cal/(mol*K)'),
    ),
    shortDesc = u"""1-hexyne""",
    longDesc = 
u"""

""",
)

entry(
    index = 77,
    label = "C6H10ee",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {5,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
4  C u0 p0 c0 {6,S} {14,S} {15,S} {16,S}
5  C u0 p0 c0 {2,S} {6,T}
6  C u0 p0 c0 {4,S} {5,T}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([28.934,36.001,42.628,48.28,57.035,63.978,73.823],'cal/(mol*K)'),
        H298 = (25.129,'kcal/mol'),
        S298 = (89.133,'cal/(mol*K)'),
    ),
    shortDesc = u"""2-hexyne""",
    longDesc = 
u"""

""",
)

entry(
    index = 78,
    label = "C6H10ff",
    molecule = 
"""
1  C u0 p0 c0 {3,S} {5,S} {7,S} {8,S}
2  C u0 p0 c0 {4,S} {6,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
4  C u0 p0 c0 {2,S} {14,S} {15,S} {16,S}
5  C u0 p0 c0 {1,S} {6,T}
6  C u0 p0 c0 {2,S} {5,T}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([28.375,35.556,42.276,47.975,56.792,63.91,73.744],'cal/(mol*K)'),
        H298 = (24.62,'kcal/mol'),
        S298 = (87.426,'cal/(mol*K)'),
    ),
    shortDesc = u"""3-hexyne""",
    longDesc = 
u"""

""",
)

entry(
    index = 79,
    label = "C6H10gg",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {5,S} {7,S}
2  C u0 p0 c0 {1,S} {4,S} {8,S} {9,S}
3  C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
4  C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
5  C u0 p0 c0 {1,S} {6,T}
6  C u0 p0 c0 {5,T} {16,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([31.11,38.124,44.641,50.178,58.575,64.945,74.939],'cal/(mol*K)'),
        H298 = (27.942,'kcal/mol'),
        S298 = (87.024,'cal/(mol*K)'),
    ),
    shortDesc = u"""3-methyl-1-pentyne""",
    longDesc = 
u"""

""",
)

entry(
    index = 80,
    label = "C6H10hh",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {7,S}
2  C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
3  C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
4  C u0 p0 c0 {1,S} {13,S} {14,S} {15,S}
5  C u0 p0 c0 {2,S} {6,T}
6  C u0 p0 c0 {5,T} {16,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([31.11,38.124,44.641,50.178,58.575,64.945,74.939],'cal/(mol*K)'),
        H298 = (27.129,'kcal/mol'),
        S298 = (85.341,'cal/(mol*K)'),
    ),
    shortDesc = u"""4-methyl-1-pentyne""",
    longDesc = 
u"""

""",
)

entry(
    index = 81,
    label = "C6H10ii",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {5,S} {7,S}
2  C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
4  C u0 p0 c0 {6,S} {14,S} {15,S} {16,S}
5  C u0 p0 c0 {1,S} {6,T}
6  C u0 p0 c0 {4,S} {5,T}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([29.648,36.468,42.952,48.604,57.443,64.123,73.99],'cal/(mol*K)'),
        H298 = (23.305,'kcal/mol'),
        S298 = (86.303,'cal/(mol*K)'),
    ),
    shortDesc = u"""4-methyl-2-pentyne""",
    longDesc = 
u"""

""",
)

entry(
    index = 82,
    label = "C6H10jj",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2  C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
3  C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
4  C u0 p0 c0 {1,S} {13,S} {14,S} {15,S}
5  C u0 p0 c0 {1,S} {6,T}
6  C u0 p0 c0 {5,T} {16,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([29.648,36.468,42.952,48.604,57.443,64.123,73.99],'cal/(mol*K)'),
        H298 = (24.62,'kcal/mol'),
        S298 = (80.21,'cal/(mol*K)'),
    ),
    shortDesc = u"""3,3-dimethyl-1-butyne""",
    longDesc = 
u"""

""",
)

entry(
    index = 83,
    label = "C6H12a",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2  C u0 p0 c0 {1,S} {3,S} {7,S} {8,S}
3  C u0 p0 c0 {1,S} {2,S} {9,S} {10,S}
4  C u0 p0 c0 {1,S} {6,S} {11,S} {12,S}
5  C u0 p0 c0 {1,S} {13,S} {14,S} {15,S}
6  C u0 p0 c0 {4,S} {16,S} {17,S} {18,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {6,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([30.357,40.156,49.219,57.044,69.101,77.615,90.57],'cal/(mol*K)'),
        H298 = (-4.777,'kcal/mol'),
        S298 = (89.8,'cal/(mol*K)'),
    ),
    shortDesc = u"""1-methyl-1-ethylcyclopropane""",
    longDesc = 
u"""

""",
)

entry(
    index = 84,
    label = "C6H12c",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {8,S}
2  C u0 p0 c0 {1,S} {3,S} {5,S} {7,S}
3  C u0 p0 c0 {1,S} {2,S} {9,S} {10,S}
4  C u0 p0 c0 {1,S} {6,S} {11,S} {12,S}
5  C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
6  C u0 p0 c0 {4,S} {16,S} {17,S} {18,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {6,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([29.638,39.416,48.235,55.624,66.877,75.352,87.929],'cal/(mol*K)'),
        H298 = (-5.613,'kcal/mol'),
        S298 = (86.995,'cal/(mol*K)'),
    ),
    shortDesc = u"""1-methyl-trans-2-ethylcyclopropane""",
    longDesc = 
u"""

""",
)

entry(
    index = 85,
    label = "C6H12d",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2  C u0 p0 c0 {1,S} {3,S} {6,S} {7,S}
3  C u0 p0 c0 {1,S} {2,S} {8,S} {9,S}
4  C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
5  C u0 p0 c0 {1,S} {16,S} {17,S} {18,S}
6  C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {3,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {6,S}
14 H u0 p0 c0 {6,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {5,S}
17 H u0 p0 c0 {5,S}
18 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([30.169,40.006,48.957,56.555,68.257,76.943,89.786],'cal/(mol*K)'),
        H298 = (-15.221,'kcal/mol'),
        S298 = (54.769,'cal/(mol*K)'),
    ),
    shortDesc = u"""1,1,2-trimethylcyclopropane""",
    longDesc = 
u"""

""",
)

entry(
    index = 86,
    label = "C6H12e",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {7,S}
2  C u0 p0 c0 {1,S} {3,S} {6,S} {8,S}
3  C u0 p0 c0 {1,S} {2,S} {5,S} {9,S}
4  C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
5  C u0 p0 c0 {3,S} {13,S} {14,S} {15,S}
6  C u0 p0 c0 {2,S} {16,S} {17,S} {18,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {6,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([30.169,40.006,48.957,56.555,68.257,76.943,89.786],'cal/(mol*K)'),
        H298 = (-32.274,'kcal/mol'),
        S298 = (-2.427,'cal/(mol*K)'),
    ),
    shortDesc = u"""1,cis-2,cis-3-trimethylcyclopropane""",
    longDesc = 
u"""

""",
)

entry(
    index = 87,
    label = "C6H12g",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {7,S}
2  C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
3  C u0 p0 c0 {1,S} {4,S} {12,S} {13,S}
4  C u0 p0 c0 {1,S} {3,S} {14,S} {15,S}
5  C u0 p0 c0 {2,S} {6,S} {10,S} {11,S}
6  C u0 p0 c0 {5,S} {16,S} {17,S} {18,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {5,S}
11 H u0 p0 c0 {5,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {6,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([29.106,38.826,47.512,54.693,65.497,73.76,86.072],'cal/(mol*K)'),
        H298 = (-4.155,'kcal/mol'),
        S298 = (91.885,'cal/(mol*K)'),
    ),
    shortDesc = u"""propylcyclopropane""",
    longDesc = 
u"""

""",
)

entry(
    index = 88,
    label = "C6H12h",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {8,S}
2  C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
3  C u0 p0 c0 {1,S} {4,S} {9,S} {10,S}
4  C u0 p0 c0 {1,S} {3,S} {11,S} {12,S}
5  C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
6  C u0 p0 c0 {2,S} {16,S} {17,S} {18,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {6,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([30.357,40.156,49.219,57.044,69.101,77.615,90.57],'cal/(mol*K)'),
        H298 = (-4.586,'kcal/mol'),
        S298 = (90.442,'cal/(mol*K)'),
    ),
    shortDesc = u"""isopropylcyclopropane""",
    longDesc = 
u"""

""",
)

entry(
    index = 89,
    label = "C6H12i",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
2  C u0 p0 c0 {1,S} {4,S} {7,S} {8,S}
3  C u0 p0 c0 {1,S} {4,S} {11,S} {12,S}
4  C u0 p0 c0 {2,S} {3,S} {9,S} {10,S}
5  C u0 p0 c0 {1,S} {13,S} {14,S} {15,S}
6  C u0 p0 c0 {1,S} {16,S} {17,S} {18,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {4,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {6,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([28.525,38.489,47.743,55.568,67.256,75.777,87.56],'cal/(mol*K)'),
        H298 = (-9.7,'kcal/mol'),
        S298 = (71.203,'cal/(mol*K)'),
    ),
    shortDesc = u"""1,1-dimethylcyclobutane""",
    longDesc = 
u"""

""",
)

entry(
    index = 90,
    label = "C6H12j",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {5,S} {7,S}
2  C u0 p0 c0 {1,S} {4,S} {6,S} {8,S}
3  C u0 p0 c0 {1,S} {4,S} {9,S} {10,S}
4  C u0 p0 c0 {2,S} {3,S} {11,S} {12,S}
5  C u0 p0 c0 {1,S} {13,S} {14,S} {15,S}
6  C u0 p0 c0 {2,S} {16,S} {17,S} {18,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {6,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([28.525,38.489,47.743,55.568,67.256,75.777,87.56],'cal/(mol*K)'),
        H298 = (-3.701,'kcal/mol'),
        S298 = (91.324,'cal/(mol*K)'),
    ),
    shortDesc = u"""1,cis-2-dimethylcyclobutane""",
    longDesc = 
u"""

""",
)

entry(
    index = 91,
    label = "C6H12l",
    molecule = 
"""
1  C u0 p0 c0 {3,S} {4,S} {5,S} {7,S}
2  C u0 p0 c0 {3,S} {4,S} {6,S} {8,S}
3  C u0 p0 c0 {1,S} {2,S} {9,S} {10,S}
4  C u0 p0 c0 {1,S} {2,S} {11,S} {12,S}
5  C u0 p0 c0 {1,S} {13,S} {14,S} {15,S}
6  C u0 p0 c0 {2,S} {16,S} {17,S} {18,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {6,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([28.525,38.489,47.743,55.568,67.256,75.777,87.56],'cal/(mol*K)'),
        H298 = (-8.649,'kcal/mol'),
        S298 = (74.731,'cal/(mol*K)'),
    ),
    shortDesc = u"""1,cis-3-dimethylcyclobutane""",
    longDesc = 
u"""

""",
)

entry(
    index = 92,
    label = "C6H12n",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {7,S}
2  C u0 p0 c0 {1,S} {5,S} {10,S} {11,S}
3  C u0 p0 c0 {1,S} {5,S} {14,S} {15,S}
4  C u0 p0 c0 {1,S} {6,S} {8,S} {9,S}
5  C u0 p0 c0 {2,S} {3,S} {12,S} {13,S}
6  C u0 p0 c0 {4,S} {16,S} {17,S} {18,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {4,S}
9  H u0 p0 c0 {4,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {5,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {3,S}
15 H u0 p0 c0 {3,S}
16 H u0 p0 c0 {6,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([27.993,37.9,47.02,54.636,65.876,74.185,85.721],'cal/(mol*K)'),
        H298 = (-6.569,'kcal/mol'),
        S298 = (81.705,'cal/(mol*K)'),
    ),
    shortDesc = u"""ethylcyclobutane""",
    longDesc = 
u"""

""",
)

entry(
    index = 93,
    label = "C6H12o",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {6,S} {7,S}
2  C u0 p0 c0 {1,S} {4,S} {8,S} {9,S}
3  C u0 p0 c0 {1,S} {5,S} {14,S} {15,S}
4  C u0 p0 c0 {2,S} {5,S} {10,S} {11,S}
5  C u0 p0 c0 {3,S} {4,S} {12,S} {13,S}
6  C u0 p0 c0 {1,S} {16,S} {17,S} {18,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {5,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {3,S}
15 H u0 p0 c0 {3,S}
16 H u0 p0 c0 {6,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([26.348,36.093,45.148,52.807,64.197,72.514,84.943],'cal/(mol*K)'),
        H298 = (-25.331,'kcal/mol'),
        S298 = (81.225,'cal/(mol*K)'),
    ),
    shortDesc = u"""methylcyclopentane""",
    longDesc = 
u"""

""",
)

entry(
    index = 94,
    label = "C6H12p",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
3  C u0 p0 c0 {2,S} {4,S} {11,S} {12,S}
4  C u0 p0 c0 {3,S} {5,S} {13,S} {14,S}
5  C u0 p0 c0 {4,S} {6,S} {15,S} {16,S}
6  C u0 p0 c0 {1,S} {5,S} {17,S} {18,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {5,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([25.349,35.302,45.096,53.588,66.217,75.148,88.149],'cal/(mol*K)'),
        H298 = (-29.489,'kcal/mol'),
        S298 = (71.044,'cal/(mol*K)'),
    ),
    shortDesc = u"""cyclohexane""",
    longDesc = 
u"""

""",
)

entry(
    index = 95,
    label = "C6H12q",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {4,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {5,S} {11,S} {12,S}
4  C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
5  C u0 p0 c0 {3,S} {6,D} {16,S}
6  C u0 p0 c0 {5,D} {17,S} {18,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {5,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([32.563,40.049,47.163,53.579,64.073,71.794,82.702],'cal/(mol*K)'),
        H298 = (-10.035,'kcal/mol'),
        S298 = (91.723,'cal/(mol*K)'),
    ),
    shortDesc = u"""1-hexene""",
    longDesc = 
u"""

""",
)

entry(
    index = 96,
    label = "C6H12r",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {5,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
4  C u0 p0 c0 {6,S} {14,S} {15,S} {16,S}
5  C u0 p0 c0 {2,S} {6,D} {18,S}
6  C u0 p0 c0 {4,S} {5,D} {17,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {4,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([33.275,41.494,48.818,54.898,64.354,72.206,83.238],'cal/(mol*K)'),
        H298 = (-13.54,'kcal/mol'),
        S298 = (89.568,'cal/(mol*K)'),
    ),
    shortDesc = u"""2-hexene""",
    longDesc = 
u"""

""",
)

entry(
    index = 97,
    label = "C6H12u",
    molecule = 
"""
1  C u0 p0 c0 {3,S} {5,S} {7,S} {8,S}
2  C u0 p0 c0 {4,S} {6,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
4  C u0 p0 c0 {2,S} {14,S} {15,S} {16,S}
5  C u0 p0 c0 {1,S} {6,D} {17,S}
6  C u0 p0 c0 {2,S} {5,D} {18,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {4,S}
17 H u0 p0 c0 {5,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([33.059,41.223,48.5,54.541,63.935,71.736,82.695],'cal/(mol*K)'),
        H298 = (-13.54,'kcal/mol'),
        S298 = (89.568,'cal/(mol*K)'),
    ),
    shortDesc = u"""hex-3-ene""",
    longDesc = 
u"""

""",
)

entry(
    index = 98,
    label = "C6H12x",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {5,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
4  C u0 p0 c0 {5,S} {14,S} {15,S} {16,S}
5  C u0 p0 c0 {2,S} {4,S} {6,D}
6  C u0 p0 c0 {5,D} {17,S} {18,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {4,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([33.276,40.747,47.814,54.169,64.489,71.974,82.909],'cal/(mol*K)'),
        H298 = (-14.17,'kcal/mol'),
        S298 = (91.242,'cal/(mol*K)'),
    ),
    shortDesc = u"""2-methyl-1-pentene""",
    longDesc = 
u"""

""",
)

entry(
    index = 99,
    label = "C6H12y",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {7,S}
2  C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
3  C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
4  C u0 p0 c0 {1,S} {13,S} {14,S} {15,S}
5  C u0 p0 c0 {2,S} {6,D} {16,S}
6  C u0 p0 c0 {5,D} {17,S} {18,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {5,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([35.117,42.22,48.952,55.139,65.384,72.619,83.652],'cal/(mol*K)'),
        H298 = (-11.709,'kcal/mol'),
        S298 = (90.118,'cal/(mol*K)'),
    ),
    shortDesc = u"""3-methyl-1-pentene""",
    longDesc = 
u"""

""",
)

entry(
    index = 100,
    label = "C6H12aa",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {5,S} {7,S}
2  C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
4  C u0 p0 c0 {6,S} {14,S} {15,S} {16,S}
5  C u0 p0 c0 {1,S} {6,D} {17,S}
6  C u0 p0 c0 {4,S} {5,D} {18,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {4,S}
17 H u0 p0 c0 {5,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([31.262,38.828,46.082,52.611,63.184,70.876,81.644],'cal/(mol*K)'),
        H298 = (-13.54,'kcal/mol'),
        S298 = (89.569,'cal/(mol*K)'),
    ),
    shortDesc = u"""4-methyl-2-pentene""",
    longDesc = 
u"""

""",
)

entry(
    index = 101,
    label = "C6H12dd",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
3  C u0 p0 c0 {5,S} {12,S} {13,S} {14,S}
4  C u0 p0 c0 {5,S} {15,S} {16,S} {17,S}
5  C u0 p0 c0 {3,S} {4,S} {6,D}
6  C u0 p0 c0 {1,S} {5,D} {18,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {3,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {4,S}
17 H u0 p0 c0 {4,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([31.365,38.957,46.24,52.808,63.498,71.323,82.16],'cal/(mol*K)'),
        H298 = (-15.843,'kcal/mol'),
        S298 = (90.601,'cal/(mol*K)'),
    ),
    shortDesc = u"""2-methyl-2-pentene""",
    longDesc = 
u"""

""",
)

entry(
    index = 102,
    label = "C6H12ee",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {5,S} {7,S} {8,S}
2  C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
3  C u0 p0 c0 {5,S} {15,S} {16,S} {17,S}
4  C u0 p0 c0 {6,S} {12,S} {13,S} {14,S}
5  C u0 p0 c0 {1,S} {3,S} {6,D}
6  C u0 p0 c0 {4,S} {5,D} {18,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {3,S}
16 H u0 p0 c0 {3,S}
17 H u0 p0 c0 {3,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([31.66,38.79,45.833,52.462,63.643,71.546,82.416],'cal/(mol*K)'),
        H298 = (-15.054,'kcal/mol'),
        S298 = (90.601,'cal/(mol*K)'),
    ),
    shortDesc = u"""cis-3-methyl-2-pentene""",
    longDesc = 
u"""

""",
)

entry(
    index = 103,
    label = "C6H12gg",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {5,S} {7,S}
2  C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
4  C u0 p0 c0 {5,S} {14,S} {15,S} {16,S}
5  C u0 p0 c0 {1,S} {4,S} {6,D}
6  C u0 p0 c0 {5,D} {17,S} {18,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {4,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([30.392,38.784,46.607,53.263,63.414,71.082,81.882],'cal/(mol*K)'),
        H298 = (-14.696,'kcal/mol'),
        S298 = (89.076,'cal/(mol*K)'),
    ),
    shortDesc = u"""2,3-dimethyl-1-butene""",
    longDesc = 
u"""

""",
)

entry(
    index = 104,
    label = "C6H12hh",
    molecule = 
"""
1  C u0 p0 c0 {5,S} {7,S} {8,S} {9,S}
2  C u0 p0 c0 {5,S} {10,S} {11,S} {12,S}
3  C u0 p0 c0 {6,S} {13,S} {14,S} {15,S}
4  C u0 p0 c0 {6,S} {16,S} {17,S} {18,S}
5  C u0 p0 c0 {1,S} {2,S} {6,D}
6  C u0 p0 c0 {3,S} {4,S} {5,D}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {1,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {2,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {3,S}
15 H u0 p0 c0 {3,S}
16 H u0 p0 c0 {4,S}
17 H u0 p0 c0 {4,S}
18 H u0 p0 c0 {4,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([30.392,38.784,46.607,53.263,63.414,71.082,81.882],'cal/(mol*K)'),
        H298 = (-16.727,'kcal/mol'),
        S298 = (87.155,'cal/(mol*K)'),
    ),
    shortDesc = u"""2,3-dimethyl-2-butene""",
    longDesc = 
u"""

""",
)

entry(
    index = 105,
    label = "C6H12ii",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2  C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
3  C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
4  C u0 p0 c0 {1,S} {13,S} {14,S} {15,S}
5  C u0 p0 c0 {1,S} {6,D} {16,S}
6  C u0 p0 c0 {5,D} {17,S} {18,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {5,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([30.392,38.784,46.607,53.263,63.414,71.082,81.882],'cal/(mol*K)'),
        H298 = (-14.433,'kcal/mol'),
        S298 = (81.703,'cal/(mol*K)'),
    ),
    shortDesc = u"""3,3-dimethyl-1-butene""",
    longDesc = 
u"""

""",
)

entry(
    index = 106,
    label = "C6H12jj",
    molecule = 
"""
1  C u0 p0 c0 {3,S} {5,S} {7,S} {8,S}
2  C u0 p0 c0 {4,S} {5,S} {9,S} {10,S}
3  C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
4  C u0 p0 c0 {2,S} {14,S} {15,S} {16,S}
5  C u0 p0 c0 {1,S} {2,S} {6,D}
6  C u0 p0 c0 {5,D} {17,S} {18,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {1,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {4,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([30.392,38.784,46.607,53.263,63.414,71.082,81.882],'cal/(mol*K)'),
        H298 = (-13.381,'kcal/mol'),
        S298 = (90.119,'cal/(mol*K)'),
    ),
    shortDesc = u"""2-ethyl-1-butene""",
    longDesc = 
u"""

""",
)

entry(
    index = 107,
    label = "C6H14a",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {9,S} {10,S}
2  C u0 p0 c0 {1,S} {4,S} {11,S} {12,S}
3  C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
4  C u0 p0 c0 {2,S} {6,S} {13,S} {14,S}
5  C u0 p0 c0 {3,S} {15,S} {16,S} {17,S}
6  C u0 p0 c0 {4,S} {18,S} {19,S} {20,S}
7  H u0 p0 c0 {3,S}
8  H u0 p0 c0 {3,S}
9  H u0 p0 c0 {1,S}
10 H u0 p0 c0 {1,S}
11 H u0 p0 c0 {2,S}
12 H u0 p0 c0 {2,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {5,S}
17 H u0 p0 c0 {5,S}
18 H u0 p0 c0 {6,S}
19 H u0 p0 c0 {6,S}
20 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([34.25,43.425,51.931,59.31,70.801,79.199,93],'cal/(mol*K)'),
        H298 = (-39.886,'kcal/mol'),
        S298 = (92.894,'cal/(mol*K)'),
    ),
    shortDesc = u"""hexane""",
    longDesc = 
u"""

""",
)

entry(
    index = 108,
    label = "C6H14b",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2  C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
3  C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
4  C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
5  C u0 p0 c0 {1,S} {18,S} {19,S} {20,S}
6  C u0 p0 c0 {2,S} {15,S} {16,S} {17,S}
7  H u0 p0 c0 {2,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {6,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {5,S}
19 H u0 p0 c0 {5,S}
20 H u0 p0 c0 {5,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([33.995,43.599,52.653,60.605,73.303,83.198,99.904],'cal/(mol*K)'),
        H298 = (-43.973,'kcal/mol'),
        S298 = (85.6,'cal/(mol*K)'),
    ),
    shortDesc = u"""2,2-dimethylbutane""",
    longDesc = 
u"""

""",
)

entry(
    index = 109,
    label = "C6H14c",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {7,S}
2  C u0 p0 c0 {1,S} {5,S} {6,S} {8,S}
3  C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
4  C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
5  C u0 p0 c0 {2,S} {15,S} {16,S} {17,S}
6  C u0 p0 c0 {2,S} {18,S} {19,S} {20,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {5,S}
17 H u0 p0 c0 {5,S}
18 H u0 p0 c0 {6,S}
19 H u0 p0 c0 {6,S}
20 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([33.497,43.169,52.189,59.973,72.101,81.405,96.989],'cal/(mol*K)'),
        H298 = (-42.037,'kcal/mol'),
        S298 = (87.444,'cal/(mol*K)'),
    ),
    shortDesc = u"""2,3-dimethylbutane""",
    longDesc = 
u"""

""",
)

entry(
    index = 110,
    label = "C6H14d",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {4,S} {5,S} {7,S}
2  C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
3  C u0 p0 c0 {2,S} {6,S} {10,S} {11,S}
4  C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
5  C u0 p0 c0 {1,S} {15,S} {16,S} {17,S}
6  C u0 p0 c0 {3,S} {18,S} {19,S} {20,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {5,S}
17 H u0 p0 c0 {5,S}
18 H u0 p0 c0 {6,S}
19 H u0 p0 c0 {6,S}
20 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([34.164,43.696,52.541,60.139,71.8,80.6,94.981],'cal/(mol*K)'),
        H298 = (-41.727,'kcal/mol'),
        S298 = (90.97,'cal/(mol*K)'),
    ),
    shortDesc = u"""2-methylpentane""",
    longDesc = 
u"""

""",
)

entry(
    index = 111,
    label = "C6H14e",
    molecule = 
"""
1  C u0 p0 c0 {2,S} {3,S} {4,S} {7,S}
2  C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
3  C u0 p0 c0 {1,S} {6,S} {10,S} {11,S}
4  C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
5  C u0 p0 c0 {2,S} {15,S} {16,S} {17,S}
6  C u0 p0 c0 {3,S} {18,S} {19,S} {20,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {5,S}
17 H u0 p0 c0 {5,S}
18 H u0 p0 c0 {6,S}
19 H u0 p0 c0 {6,S}
20 H u0 p0 c0 {6,S}
""",
    thermo = ThermoData(
        Tdata = ([300,400,500,600,800,1000,1500],'K'),
        Cpdata = ([34.01,43.255,51.845,59.358,71.349,80.498,93.859],'cal/(mol*K)'),
        H298 = (-41.105,'kcal/mol'),
        S298 = (91.532,'cal/(mol*K)'),
    ),
    shortDesc = u"""3-methylpentane""",
    longDesc = 
u"""

""",
)

