Molecule SMILES: NC(=[NH2+])N1C=C([O-])C=N1
Rotational constants A, B, C (GHz): 4.29159, 1.12148, 0.89375
Dipole moment mu (Debye): 9.4148
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.1595
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1119
Electronic spatial extent r2 (Bohr^2): 1215.683
Zero-point vibrational energy (Hartree): 0.113149
Internal energy at 0 K (Hartree): -450.113355
Internal energy at 298.15 K (Hartree): -450.10509
Enthalpy at 298.15 K (Hartree): -450.104146
Free energy at 298.15 K (Hartree): -450.146017
Heat capacity at 298.15 K (cal/mol K): 31.684
Atomization energy at 0 K (kcal/mol): -1458.711186454
Atomization energy at 298.15 K (kcal/mol): -1466.8556257651
Atomization enthalpy at 298.15 K (kcal/mol): -1475.152549763
Atomization free energy at 298.15 K (kcal/mol): -1355.461483103