Molecule SMILES: OC12CC(O)(CC1)C2=O
Rotational constants A, B, C (GHz): 2.52211, 1.69007, 1.32567
Dipole moment mu (Debye): 1.0147
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 992.6299
Zero-point vibrational energy (Hartree): 0.135354
Internal energy at 0 K (Hartree): -458.964008
Internal energy at 298.15 K (Hartree): -458.955744
Enthalpy at 298.15 K (Hartree): -458.954799
Free energy at 298.15 K (Hartree): -458.996361
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -1686.4021995951
Atomization energy at 298.15 K (kcal/mol): -1696.325626921
Atomization enthalpy at 298.15 K (kcal/mol): -1705.80791542
Atomization free energy at 298.15 K (kcal/mol): -1570.308014523