Molecule SMILES: COC1C2CC(C)C1O2
Rotational constants A, B, C (GHz): 2.29527, 1.57662, 1.21766
Dipole moment mu (Debye): 1.7305
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1136.6148
Zero-point vibrational energy (Hartree): 0.182976
Internal energy at 0 K (Hartree): -424.197874
Internal energy at 298.15 K (Hartree): -424.18923
Enthalpy at 298.15 K (Hartree): -424.188286
Free energy at 298.15 K (Hartree): -424.231147
Heat capacity at 298.15 K (cal/mol K): 33.037
Atomization energy at 0 K (kcal/mol): -1969.1458323241
Atomization energy at 298.15 K (kcal/mol): -1982.385644715
Atomization enthalpy at 298.15 K (kcal/mol): -1994.240544743
Atomization free energy at 298.15 K (kcal/mol): -1827.1430556601