Molecule SMILES: CC1CC11CC(O)C1C
Rotational constants A, B, C (GHz): 2.82966, 1.08772, 1.00944
Dipole moment mu (Debye): 1.497
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1337.1983
Zero-point vibrational energy (Hartree): 0.204285
Internal energy at 0 K (Hartree): -388.271642
Internal energy at 298.15 K (Hartree): -388.261695
Enthalpy at 298.15 K (Hartree): -388.260751
Free energy at 298.15 K (Hartree): -388.306083
Heat capacity at 298.15 K (cal/mol K): 38.035
Atomization energy at 0 K (kcal/mol): -2151.7691490851
Atomization energy at 298.15 K (kcal/mol): -2165.9690502461
Atomization enthalpy at 298.15 K (kcal/mol): -2179.009942284
Atomization free energy at 298.15 K (kcal/mol): -1997.3843648331