Molecule SMILES: c1([nH]c(=O)on1)C(=O)N
Rotational constants A, B, C (GHz): 4.53572, 1.11582, 0.89552
Dipole moment mu (Debye): 4.287
Isotropic polarizability alpha (Bohr^3): 57.82
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1165.7473
Zero-point vibrational energy (Hartree): 0.07825
Internal energy at 0 K (Hartree): -505.998929
Internal energy at 298.15 K (Hartree): -505.991289
Enthalpy at 298.15 K (Hartree): -505.990345
Free energy at 298.15 K (Hartree): -506.03155
Heat capacity at 298.15 K (cal/mol K): 27.575
Atomization energy at 0 K (kcal/mol): -1262.845547266
Atomization energy at 298.15 K (kcal/mol): -1268.715893961
Atomization enthalpy at 298.15 K (kcal/mol): -1275.233829944
Atomization free energy at 298.15 K (kcal/mol): -1179.422618279