Molecule SMILES: c1c([nH]c(=O)o1)CC=O
Rotational constants A, B, C (GHz): 3.9261, 0.96982, 0.82027
Dipole moment mu (Debye): 4.3415
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1307.8861
Zero-point vibrational energy (Hartree): 0.100231
Internal energy at 0 K (Hartree): -473.882725
Internal energy at 298.15 K (Hartree): -473.874573
Enthalpy at 298.15 K (Hartree): -473.873629
Free energy at 298.15 K (Hartree): -473.917287
Heat capacity at 298.15 K (cal/mol K): 28.561
Atomization energy at 0 K (kcal/mol): -1487.1348341181
Atomization energy at 298.15 K (kcal/mol): -1494.4622567111
Atomization enthalpy at 298.15 K (kcal/mol): -1502.1661847041
Atomization free energy at 298.15 K (kcal/mol): -1392.175152166