Molecule SMILES: NC1=[NH+][C-](C=O)C(=N)N1
Rotational constants A, B, C (GHz): 2.33895, 1.50725, 0.91754
Dipole moment mu (Debye): 9.5787
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.1619
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.1498
Electronic spatial extent r2 (Bohr^2): 1189.7873
Zero-point vibrational energy (Hartree): 0.113563
Internal energy at 0 K (Hartree): -450.148358
Internal energy at 298.15 K (Hartree): -450.139947
Enthalpy at 298.15 K (Hartree): -450.139003
Free energy at 298.15 K (Hartree): -450.181199
Heat capacity at 298.15 K (cal/mol K): 31.641
Atomization energy at 0 K (kcal/mol): -1480.675883981
Atomization energy at 298.15 K (kcal/mol): -1488.728706978
Atomization enthalpy at 298.15 K (kcal/mol): -1497.025630976
Atomization free energy at 298.15 K (kcal/mol): -1377.538504741