Molecule SMILES: OC1C2CC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.39126, 1.6153, 1.2964
Dipole moment mu (Debye): 2.797
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1016.6905
Zero-point vibrational energy (Hartree): 0.136111
Internal energy at 0 K (Hartree): -458.959367
Internal energy at 298.15 K (Hartree): -458.951502
Enthalpy at 298.15 K (Hartree): -458.950558
Free energy at 298.15 K (Hartree): -458.99139
Heat capacity at 298.15 K (cal/mol K): 30.951
Atomization energy at 0 K (kcal/mol): -1683.4899303261
Atomization energy at 298.15 K (kcal/mol): -1693.663733743
Atomization enthalpy at 298.15 K (kcal/mol): -1703.146649751
Atomization free energy at 298.15 K (kcal/mol): -1567.1886672841