Molecule SMILES: c1c([nH]c(=O)[nH]1)NC=O
Rotational constants A, B, C (GHz): 3.65433, 1.17644, 0.88994
Dipole moment mu (Debye): 6.6434
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1196.7158
Zero-point vibrational energy (Hartree): 0.10257
Internal energy at 0 K (Hartree): -470.085025
Internal energy at 298.15 K (Hartree): -470.077069
Enthalpy at 298.15 K (Hartree): -470.076124
Free energy at 298.15 K (Hartree): -470.117941
Heat capacity at 298.15 K (cal/mol K): 29.178
Atomization energy at 0 K (kcal/mol): -1453.204794979
Atomization energy at 298.15 K (kcal/mol): -1460.6545818271
Atomization enthalpy at 298.15 K (kcal/mol): -1468.357882311
Atomization free energy at 298.15 K (kcal/mol): -1356.852043047