Molecule SMILES: OC1C2CC1(O2)C1CO1
Rotational constants A, B, C (GHz): 2.80645, 1.45722, 1.18845
Dipole moment mu (Debye): 1.2876
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1063.0427
Zero-point vibrational energy (Hartree): 0.134498
Internal energy at 0 K (Hartree): -458.85859
Internal energy at 298.15 K (Hartree): -458.850539
Enthalpy at 298.15 K (Hartree): -458.849595
Free energy at 298.15 K (Hartree): -458.892127
Heat capacity at 298.15 K (cal/mol K): 30.254
Atomization energy at 0 K (kcal/mol): -1620.2514558331
Atomization energy at 298.15 K (kcal/mol): -1630.308542576
Atomization enthalpy at 298.15 K (kcal/mol): -1639.791458584
Atomization free energy at 298.15 K (kcal/mol): -1504.900241417