Molecule SMILES: COC1CC2CC(O)C12
Rotational constants A, B, C (GHz): 2.34831, 1.56947, 1.14474
Dipole moment mu (Debye): 2.957
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1151.6577
Zero-point vibrational energy (Hartree): 0.182999
Internal energy at 0 K (Hartree): -424.186441
Internal energy at 298.15 K (Hartree): -424.177782
Enthalpy at 298.15 K (Hartree): -424.176838
Free energy at 298.15 K (Hartree): -424.219863
Heat capacity at 298.15 K (cal/mol K): 33.456
Atomization energy at 0 K (kcal/mol): -1961.9715219271
Atomization energy at 298.15 K (kcal/mol): -1975.2019216831
Atomization enthalpy at 298.15 K (kcal/mol): -1987.056821711
Atomization free energy at 298.15 K (kcal/mol): -1820.062244104