Molecule SMILES: CC(=O)C1C(O)CC1=O
Rotational constants A, B, C (GHz): 1.94698, 1.769, 1.07606
Dipole moment mu (Debye): 1.6358
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1127.2784
Zero-point vibrational energy (Hartree): 0.133278
Internal energy at 0 K (Hartree): -458.990893
Internal energy at 298.15 K (Hartree): -458.981981
Enthalpy at 298.15 K (Hartree): -458.981037
Free energy at 298.15 K (Hartree): -459.024994
Heat capacity at 298.15 K (cal/mol K): 32.664
Atomization energy at 0 K (kcal/mol): -1703.2727790601
Atomization energy at 298.15 K (kcal/mol): -1712.789580554
Atomization enthalpy at 298.15 K (kcal/mol): -1722.272496562
Atomization free energy at 298.15 K (kcal/mol): -1588.2754797201