Molecule SMILES: c1(=O)c(=O)onc([nH]1)N
Rotational constants A, B, C (GHz): 3.14599, 1.4955, 1.01585
Dipole moment mu (Debye): 6.8389
Isotropic polarizability alpha (Bohr^3): 60.57
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1049.9744
Zero-point vibrational energy (Hartree): 0.077947
Internal energy at 0 K (Hartree): -505.9619
Internal energy at 298.15 K (Hartree): -505.954401
Enthalpy at 298.15 K (Hartree): -505.953457
Free energy at 298.15 K (Hartree): -505.994164
Heat capacity at 298.15 K (cal/mol K): 27.669
Atomization energy at 0 K (kcal/mol): -1239.6095165051
Atomization energy at 298.15 K (kcal/mol): -1245.568341969
Atomization enthalpy at 298.15 K (kcal/mol): -1252.086277952
Atomization free energy at 298.15 K (kcal/mol): -1155.962566805