Molecule SMILES: CC1C2C1C(C#C)C2C
Rotational constants A, B, C (GHz): 2.82231, 1.23376, 1.02319
Dipole moment mu (Debye): 0.7917
Isotropic polarizability alpha (Bohr^3): 89.16
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1264.1984
Zero-point vibrational energy (Hartree): 0.181127
Internal energy at 0 K (Hartree): -349.896564
Internal energy at 298.15 K (Hartree): -349.887263
Enthalpy at 298.15 K (Hartree): -349.886319
Free energy at 298.15 K (Hartree): -349.93013
Heat capacity at 298.15 K (cal/mol K): 36.002
Atomization energy at 0 K (kcal/mol): -2053.4228010601
Atomization energy at 298.15 K (kcal/mol): -2066.2515950561
Atomization enthalpy at 298.15 K (kcal/mol): -2078.106495084
Atomization free energy at 298.15 K (kcal/mol): -1912.1159318771