Molecule SMILES: CC(=O)c1c[nH]c(=O)[nH]1
Rotational constants A, B, C (GHz): 4.199, 1.07877, 0.86288
Dipole moment mu (Debye): 4.9137
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1260.9751
Zero-point vibrational energy (Hartree): 0.112963
Internal energy at 0 K (Hartree): -454.034991
Internal energy at 298.15 K (Hartree): -454.026536
Enthalpy at 298.15 K (Hartree): -454.025592
Free energy at 298.15 K (Hartree): -454.06932
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1570.4121810171
Atomization energy at 298.15 K (kcal/mol): -1578.4380211271
Atomization enthalpy at 298.15 K (kcal/mol): -1586.7349451251
Atomization free energy at 298.15 K (kcal/mol): -1468.568725335