Molecule SMILES: OC1CC1CC1(O)CC1
Rotational constants A, B, C (GHz): 3.2416, 0.92434, 0.86478
Dipole moment mu (Debye): 2.631
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1429.5351
Zero-point vibrational energy (Hartree): 0.180798
Internal energy at 0 K (Hartree): -424.186694
Internal energy at 298.15 K (Hartree): -424.177077
Enthalpy at 298.15 K (Hartree): -424.176133
Free energy at 298.15 K (Hartree): -424.221653
Heat capacity at 298.15 K (cal/mol K): 36.711
Atomization energy at 0 K (kcal/mol): -1962.1302817041
Atomization energy at 298.15 K (kcal/mol): -1974.7595278381
Atomization enthalpy at 298.15 K (kcal/mol): -1986.614427866
Atomization free energy at 298.15 K (kcal/mol): -1821.185485214