Molecule SMILES: COC1C2CC2(O)C1O
Rotational constants A, B, C (GHz): 3.16533, 1.24592, 1.05813
Dipole moment mu (Debye): 2.1185
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1180.7017
Zero-point vibrational energy (Hartree): 0.157583
Internal energy at 0 K (Hartree): -460.112713
Internal energy at 298.15 K (Hartree): -460.103529
Enthalpy at 298.15 K (Hartree): -460.102585
Free energy at 298.15 K (Hartree): -460.146415
Heat capacity at 298.15 K (cal/mol K): 34.607
Atomization energy at 0 K (kcal/mol): -1779.3733055261
Atomization energy at 298.15 K (kcal/mol): -1790.4965300601
Atomization enthalpy at 298.15 K (kcal/mol): -1801.165438078
Atomization free energy at 298.15 K (kcal/mol): -1650.754668323