Molecule SMILES: CC(O)C=O
Rotational constants A, B, C (GHz): 8.31096, 4.07963, 2.92918
Dipole moment mu (Debye): 2.8354
Isotropic polarizability alpha (Bohr^3): 39.16
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 432.1489
Zero-point vibrational energy (Hartree): 0.088443
Internal energy at 0 K (Hartree): -268.287661
Internal energy at 298.15 K (Hartree): -268.281505
Enthalpy at 298.15 K (Hartree): -268.280561
Free energy at 298.15 K (Hartree): -268.316982
Heat capacity at 298.15 K (cal/mol K): 20.344
Atomization energy at 0 K (kcal/mol): -1014.399046441
Atomization energy at 298.15 K (kcal/mol): -1020.312063748
Atomization enthalpy at 298.15 K (kcal/mol): -1026.239513762
Atomization free energy at 298.15 K (kcal/mol): -946.537713145