Molecule SMILES: OC1C2(O)CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.9184, 1.28395, 1.09065
Dipole moment mu (Debye): 3.0263
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1123.0716
Zero-point vibrational energy (Hartree): 0.133843
Internal energy at 0 K (Hartree): -458.915407
Internal energy at 298.15 K (Hartree): -458.906679
Enthalpy at 298.15 K (Hartree): -458.905735
Free energy at 298.15 K (Hartree): -458.948794
Heat capacity at 298.15 K (cal/mol K): 32.643
Atomization energy at 0 K (kcal/mol): -1655.9046346861
Atomization energy at 298.15 K (kcal/mol): -1665.536897836
Atomization enthalpy at 298.15 K (kcal/mol): -1675.019813844
Atomization free energy at 298.15 K (kcal/mol): -1540.4592939201