Molecule SMILES: CC1(O)CC(=O)C1C=O
Rotational constants A, B, C (GHz): 1.83019, 1.73302, 1.10357
Dipole moment mu (Debye): 1.8093
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1124.2433
Zero-point vibrational energy (Hartree): 0.131737
Internal energy at 0 K (Hartree): -458.977946
Internal energy at 298.15 K (Hartree): -458.968647
Enthalpy at 298.15 K (Hartree): -458.967703
Free energy at 298.15 K (Hartree): -459.012371
Heat capacity at 298.15 K (cal/mol K): 33.904
Atomization energy at 0 K (kcal/mol): -1695.1484200371
Atomization energy at 298.15 K (kcal/mol): -1704.422375548
Atomization enthalpy at 298.15 K (kcal/mol): -1713.905291556
Atomization free energy at 298.15 K (kcal/mol): -1580.354433613