Molecule SMILES: c1c(nc(o1)N(=O)=O)N
Rotational constants A, B, C (GHz): 4.53057, 1.16192, 0.92555
Dipole moment mu (Debye): 5.8548
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0966
HOMO-LUMO gap (Hartree): 0.1416
Electronic spatial extent r2 (Bohr^2): 1143.7018
Zero-point vibrational energy (Hartree): 0.077706
Internal energy at 0 K (Hartree): -505.873724
Internal energy at 298.15 K (Hartree): -505.866348
Enthalpy at 298.15 K (Hartree): -505.865403
Free energy at 298.15 K (Hartree): -505.906156
Heat capacity at 298.15 K (cal/mol K): 26.645
Atomization energy at 0 K (kcal/mol): -1184.278282921
Atomization energy at 298.15 K (kcal/mol): -1190.314291992
Atomization enthalpy at 298.15 K (kcal/mol): -1196.831600466
Atomization free energy at 298.15 K (kcal/mol): -1100.736754733