Molecule SMILES: COC1(CC1)C1CC1O
Rotational constants A, B, C (GHz): 2.42416, 1.3327, 1.1121
Dipole moment mu (Debye): 2.9584
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1213.5602
Zero-point vibrational energy (Hartree): 0.180694
Internal energy at 0 K (Hartree): -424.17355
Internal energy at 298.15 K (Hartree): -424.164044
Enthalpy at 298.15 K (Hartree): -424.163099
Free energy at 298.15 K (Hartree): -424.208323
Heat capacity at 298.15 K (cal/mol K): 36.164
Atomization energy at 0 K (kcal/mol): -1953.882303408
Atomization energy at 298.15 K (kcal/mol): -1966.5812030411
Atomization enthalpy at 298.15 K (kcal/mol): -1978.43547556
Atomization free energy at 298.15 K (kcal/mol): -1812.820790244