Molecule SMILES: COC1C2CC1C(C)O2
Rotational constants A, B, C (GHz): 3.10265, 1.20923, 1.11094
Dipole moment mu (Debye): 0.8319
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1219.4834
Zero-point vibrational energy (Hartree): 0.182622
Internal energy at 0 K (Hartree): -424.193094
Internal energy at 298.15 K (Hartree): -424.1845
Enthalpy at 298.15 K (Hartree): -424.183556
Free energy at 298.15 K (Hartree): -424.226168
Heat capacity at 298.15 K (cal/mol K): 33.165
Atomization energy at 0 K (kcal/mol): -1966.146339304
Atomization energy at 298.15 K (kcal/mol): -1979.4175271451
Atomization enthalpy at 298.15 K (kcal/mol): -1991.272427173
Atomization free energy at 298.15 K (kcal/mol): -1824.018688349