Molecule SMILES: C1C2CC=CC=CCC12
Rotational constants A, B, C (GHz): 2.46258, 1.68424, 1.19973
Dipole moment mu (Debye): 0.2252
Isotropic polarizability alpha (Bohr^3): 89.51
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1102.349
Zero-point vibrational energy (Hartree): 0.185415
Internal energy at 0 K (Hartree): -349.946054
Internal energy at 298.15 K (Hartree): -349.938277
Enthalpy at 298.15 K (Hartree): -349.937332
Free energy at 298.15 K (Hartree): -349.977922
Heat capacity at 298.15 K (cal/mol K): 31.847
Atomization energy at 0 K (kcal/mol): -2084.47822147
Atomization energy at 298.15 K (kcal/mol): -2098.2633391821
Atomization enthalpy at 298.15 K (kcal/mol): -2110.117611701
Atomization free energy at 298.15 K (kcal/mol): -1942.105842005