Molecule SMILES: OCC1C2CC(O2)C1=O
Rotational constants A, B, C (GHz): 3.03107, 1.45618, 1.1812
Dipole moment mu (Debye): 3.5894
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1052.9773
Zero-point vibrational energy (Hartree): 0.136876
Internal energy at 0 K (Hartree): -458.94474
Internal energy at 298.15 K (Hartree): -458.937198
Enthalpy at 298.15 K (Hartree): -458.936254
Free energy at 298.15 K (Hartree): -458.976861
Heat capacity at 298.15 K (cal/mol K): 29.176
Atomization energy at 0 K (kcal/mol): -1674.3113561831
Atomization energy at 298.15 K (kcal/mol): -1684.6878450071
Atomization enthalpy at 298.15 K (kcal/mol): -1694.1707610151
Atomization free energy at 298.15 K (kcal/mol): -1558.0715890231