Molecule SMILES: OC1C2CCC(=O)C1O2
Rotational constants A, B, C (GHz): 2.27856, 1.79199, 1.60156
Dipole moment mu (Debye): 2.365
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 935.2993
Zero-point vibrational energy (Hartree): 0.136687
Internal energy at 0 K (Hartree): -458.965461
Internal energy at 298.15 K (Hartree): -458.957813
Enthalpy at 298.15 K (Hartree): -458.956869
Free energy at 298.15 K (Hartree): -458.997605
Heat capacity at 298.15 K (cal/mol K): 29.523
Atomization energy at 0 K (kcal/mol): -1687.3139701721
Atomization energy at 298.15 K (kcal/mol): -1697.623943042
Atomization enthalpy at 298.15 K (kcal/mol): -1707.10685905
Atomization free energy at 298.15 K (kcal/mol): -1571.0886357191