Molecule SMILES: NC(=[NH2+])C1=NOC(=N)[N-]1
Rotational constants A, B, C (GHz): 4.316, 1.16372, 0.91658
Dipole moment mu (Debye): 11.3447
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.1658
LUMO energy (Hartree): -0.072
HOMO-LUMO gap (Hartree): 0.0938
Electronic spatial extent r2 (Bohr^2): 1180.8193
Zero-point vibrational energy (Hartree): 0.102209
Internal energy at 0 K (Hartree): -466.165311
Internal energy at 298.15 K (Hartree): -466.157358
Enthalpy at 298.15 K (Hartree): -466.156414
Free energy at 298.15 K (Hartree): -466.197873
Heat capacity at 298.15 K (cal/mol K): 30.012
Atomization energy at 0 K (kcal/mol): -1342.709872714
Atomization energy at 298.15 K (kcal/mol): -1350.16091458
Atomization enthalpy at 298.15 K (kcal/mol): -1357.864842573
Atomization free energy at 298.15 K (kcal/mol): -1245.77479243