Molecule SMILES: CC1C2CCC1C2C#C
Rotational constants A, B, C (GHz): 2.86203, 1.33595, 1.1417
Dipole moment mu (Debye): 0.7964
Isotropic polarizability alpha (Bohr^3): 88.8
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1174.3076
Zero-point vibrational energy (Hartree): 0.183742
Internal energy at 0 K (Hartree): -349.917798
Internal energy at 298.15 K (Hartree): -349.909528
Enthalpy at 298.15 K (Hartree): -349.908584
Free energy at 298.15 K (Hartree): -349.950106
Heat capacity at 298.15 K (cal/mol K): 33.538
Atomization energy at 0 K (kcal/mol): -2066.747327166
Atomization energy at 298.15 K (kcal/mol): -2080.2230829411
Atomization enthalpy at 298.15 K (kcal/mol): -2092.077982969
Atomization free energy at 298.15 K (kcal/mol): -1924.6510516611