Molecule SMILES: NC(=[NH2+])C(=N[O-])C(N)=O
Rotational constants A, B, C (GHz): 2.20216, 1.64636, 0.94274
Dipole moment mu (Debye): 4.7888
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.1912
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1459
Electronic spatial extent r2 (Bohr^2): 1153.1079
Zero-point vibrational energy (Hartree): 0.111848
Internal energy at 0 K (Hartree): -487.278337
Internal energy at 298.15 K (Hartree): -487.269467
Enthalpy at 298.15 K (Hartree): -487.268523
Free energy at 298.15 K (Hartree): -487.311632
Heat capacity at 298.15 K (cal/mol K): 33.334
Atomization energy at 0 K (kcal/mol): -1425.563023529
Atomization energy at 298.15 K (kcal/mol): -1433.327192386
Atomization enthalpy at 298.15 K (kcal/mol): -1441.6241163841
Atomization free energy at 298.15 K (kcal/mol): -1322.454509703