Molecule SMILES: O=CC1CC1C1CCC1
Rotational constants A, B, C (GHz): 3.08599, 0.94933, 0.78682
Dipole moment mu (Debye): 3.2997
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1485.8646
Zero-point vibrational energy (Hartree): 0.182346
Internal energy at 0 K (Hartree): -387.079122
Internal energy at 298.15 K (Hartree): -387.070154
Enthalpy at 298.15 K (Hartree): -387.06921
Free energy at 298.15 K (Hartree): -387.113779
Heat capacity at 298.15 K (cal/mol K): 33.408
Atomization energy at 0 K (kcal/mol): -2031.303736319
Atomization energy at 298.15 K (kcal/mol): -2044.340863303
Atomization enthalpy at 298.15 K (kcal/mol): -2056.195763331
Atomization free energy at 298.15 K (kcal/mol): -1890.4254557831