Molecule SMILES: CCC12CC(O)C1CO2
Rotational constants A, B, C (GHz): 3.12871, 1.22154, 1.0608
Dipole moment mu (Debye): 1.1691
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1225.2321
Zero-point vibrational energy (Hartree): 0.18166
Internal energy at 0 K (Hartree): -424.196422
Internal energy at 298.15 K (Hartree): -424.187243
Enthalpy at 298.15 K (Hartree): -424.186299
Free energy at 298.15 K (Hartree): -424.231122
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -1968.2346892561
Atomization energy at 298.15 K (kcal/mol): -1981.1387843321
Atomization enthalpy at 298.15 K (kcal/mol): -1992.9936843601
Atomization free energy at 298.15 K (kcal/mol): -1827.1273679351