Molecule SMILES: OC1CC2CC1C2C#C
Rotational constants A, B, C (GHz): 3.23816, 1.26599, 1.11973
Dipole moment mu (Debye): 1.9964
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1142.9541
Zero-point vibrational energy (Hartree): 0.160065
Internal energy at 0 K (Hartree): -385.843039
Internal energy at 298.15 K (Hartree): -385.83505
Enthalpy at 298.15 K (Hartree): -385.834106
Free energy at 298.15 K (Hartree): -385.875173
Heat capacity at 298.15 K (cal/mol K): 32.23
Atomization energy at 0 K (kcal/mol): -1883.502148986
Atomization energy at 298.15 K (kcal/mol): -1895.3765017931
Atomization enthalpy at 298.15 K (kcal/mol): -1906.045409811
Atomization free energy at 298.15 K (kcal/mol): -1754.4116250151