Molecule SMILES: CC1C(=O)OC11CC1O
Rotational constants A, B, C (GHz): 2.85781, 1.23859, 1.0758
Dipole moment mu (Debye): 4.7194
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1162.3517
Zero-point vibrational energy (Hartree): 0.133936
Internal energy at 0 K (Hartree): -458.967719
Internal energy at 298.15 K (Hartree): -458.958956
Enthalpy at 298.15 K (Hartree): -458.958011
Free energy at 298.15 K (Hartree): -459.001193
Heat capacity at 298.15 K (cal/mol K): 32.435
Atomization energy at 0 K (kcal/mol): -1688.7308854941
Atomization energy at 298.15 K (kcal/mol): -1698.341185829
Atomization enthalpy at 298.15 K (kcal/mol): -1707.823474328
Atomization free energy at 298.15 K (kcal/mol): -1573.340138011