Molecule SMILES: CC1CC2(O)C(O)C12C
Rotational constants A, B, C (GHz): 1.97861, 1.47731, 1.37885
Dipole moment mu (Debye): 1.8195
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1137.7417
Zero-point vibrational energy (Hartree): 0.179964
Internal energy at 0 K (Hartree): -424.196284
Internal energy at 298.15 K (Hartree): -424.186237
Enthalpy at 298.15 K (Hartree): -424.185293
Free energy at 298.15 K (Hartree): -424.230214
Heat capacity at 298.15 K (cal/mol K): 37.988
Atomization energy at 0 K (kcal/mol): -1968.1480930141
Atomization energy at 298.15 K (kcal/mol): -1980.507510278
Atomization enthalpy at 298.15 K (kcal/mol): -1992.3624103061
Atomization free energy at 298.15 K (kcal/mol): -1826.557589763