Molecule SMILES: COC1C2CC(O)C12
Rotational constants A, B, C (GHz): 3.09397, 1.99888, 1.53771
Dipole moment mu (Debye): 1.9264
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 888.7513
Zero-point vibrational energy (Hartree): 0.153941
Internal energy at 0 K (Hartree): -384.893853
Internal energy at 298.15 K (Hartree): -384.886086
Enthalpy at 298.15 K (Hartree): -384.885142
Free energy at 298.15 K (Hartree): -384.925904
Heat capacity at 298.15 K (cal/mol K): 29.426
Atomization energy at 0 K (kcal/mol): -1682.560589497
Atomization energy at 298.15 K (kcal/mol): -1693.6844415401
Atomization enthalpy at 298.15 K (kcal/mol): -1703.760981062
Atomization free energy at 298.15 K (kcal/mol): -1562.289077012