Molecule SMILES: Cc1c(oc(=O)[nH]1)C=O
Rotational constants A, B, C (GHz): 2.37832, 1.4913, 0.92184
Dipole moment mu (Debye): 7.1364
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1177.1479
Zero-point vibrational energy (Hartree): 0.100412
Internal energy at 0 K (Hartree): -473.897794
Internal energy at 298.15 K (Hartree): -473.889686
Enthalpy at 298.15 K (Hartree): -473.888741
Free energy at 298.15 K (Hartree): -473.930756
Heat capacity at 298.15 K (cal/mol K): 29.021
Atomization energy at 0 K (kcal/mol): -1496.5907672391
Atomization energy at 298.15 K (kcal/mol): -1503.945800228
Atomization enthalpy at 298.15 K (kcal/mol): -1511.649100712
Atomization free energy at 298.15 K (kcal/mol): -1400.6270708871