Molecule SMILES: OC(C=O)C1CC(=O)C1
Rotational constants A, B, C (GHz): 4.02519, 0.90335, 0.85509
Dipole moment mu (Debye): 3.3064
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1340.8509
Zero-point vibrational energy (Hartree): 0.133287
Internal energy at 0 K (Hartree): -458.976848
Internal energy at 298.15 K (Hartree): -458.968075
Enthalpy at 298.15 K (Hartree): -458.967131
Free energy at 298.15 K (Hartree): -459.011086
Heat capacity at 298.15 K (cal/mol K): 32.022
Atomization energy at 0 K (kcal/mol): -1694.4594151551
Atomization energy at 298.15 K (kcal/mol): -1704.0634404
Atomization enthalpy at 298.15 K (kcal/mol): -1713.546356408
Atomization free energy at 298.15 K (kcal/mol): -1579.548084548