Molecule SMILES: c1c(cn(c1O)C=O)N
Rotational constants A, B, C (GHz): 2.59692, 1.39673, 0.90929
Dipole moment mu (Debye): 4.4706
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.1864
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 1196.7364
Zero-point vibrational energy (Hartree): 0.113069
Internal energy at 0 K (Hartree): -453.990407
Internal energy at 298.15 K (Hartree): -453.981994
Enthalpy at 298.15 K (Hartree): -453.98105
Free energy at 298.15 K (Hartree): -454.023184
Heat capacity at 298.15 K (cal/mol K): 31.502
Atomization energy at 0 K (kcal/mol): -1542.435319761
Atomization energy at 298.15 K (kcal/mol): -1550.487515249
Atomization enthalpy at 298.15 K (kcal/mol): -1558.784439247
Atomization free energy at 298.15 K (kcal/mol): -1439.617970111