Molecule SMILES: CC(=O)OC1CC(=O)C1
Rotational constants A, B, C (GHz): 4.9794, 0.81825, 0.76097
Dipole moment mu (Debye): 2.9503
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1474.7705
Zero-point vibrational energy (Hartree): 0.132655
Internal energy at 0 K (Hartree): -459.009587
Internal energy at 298.15 K (Hartree): -459.00031
Enthalpy at 298.15 K (Hartree): -458.999365
Free energy at 298.15 K (Hartree): -459.045458
Heat capacity at 298.15 K (cal/mol K): 32.383
Atomization energy at 0 K (kcal/mol): -1715.0034323061
Atomization energy at 298.15 K (kcal/mol): -1724.291193015
Atomization enthalpy at 298.15 K (kcal/mol): -1733.773481514
Atomization free energy at 298.15 K (kcal/mol): -1601.116823896