Molecule SMILES: CC1CC1CC1(O)CC1
Rotational constants A, B, C (GHz): 3.24239, 0.88572, 0.84059
Dipole moment mu (Debye): 1.4362
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1519.8622
Zero-point vibrational energy (Hartree): 0.20422
Internal energy at 0 K (Hartree): -388.263965
Internal energy at 298.15 K (Hartree): -388.253974
Enthalpy at 298.15 K (Hartree): -388.25303
Free energy at 298.15 K (Hartree): -388.299355
Heat capacity at 298.15 K (cal/mol K): 38.077
Atomization energy at 0 K (kcal/mol): -2146.951762492
Atomization energy at 298.15 K (kcal/mol): -2161.1240532571
Atomization enthalpy at 298.15 K (kcal/mol): -2174.164945295
Atomization free energy at 298.15 K (kcal/mol): -1993.1624842811