Molecule SMILES: NC(=[NH2+])C1=NC=C([O-])N1
Rotational constants A, B, C (GHz): 4.19545, 1.09447, 0.87256
Dipole moment mu (Debye): 6.4097
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1375
Electronic spatial extent r2 (Bohr^2): 1242.1597
Zero-point vibrational energy (Hartree): 0.114682
Internal energy at 0 K (Hartree): -450.1801
Internal energy at 298.15 K (Hartree): -450.171862
Enthalpy at 298.15 K (Hartree): -450.170918
Free energy at 298.15 K (Hartree): -450.212849
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1500.594274659
Atomization energy at 298.15 K (kcal/mol): -1508.755656713
Atomization enthalpy at 298.15 K (kcal/mol): -1517.052580711
Atomization free energy at 298.15 K (kcal/mol): -1397.399164591