Molecule SMILES: CC1C2CC2(O)C1CO
Rotational constants A, B, C (GHz): 2.2479, 1.41538, 1.02773
Dipole moment mu (Debye): 0.5728
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1226.9747
Zero-point vibrational energy (Hartree): 0.181299
Internal energy at 0 K (Hartree): -424.187594
Internal energy at 298.15 K (Hartree): -424.178083
Enthalpy at 298.15 K (Hartree): -424.177139
Free energy at 298.15 K (Hartree): -424.221437
Heat capacity at 298.15 K (cal/mol K): 36.445
Atomization energy at 0 K (kcal/mol): -1962.6950398041
Atomization energy at 298.15 K (kcal/mol): -1975.3908018921
Atomization enthalpy at 298.15 K (kcal/mol): -1987.2457019201
Atomization free energy at 298.15 K (kcal/mol): -1821.04994327