Molecule SMILES: CC([NH3+])C1=N[N-]N=N1
Rotational constants A, B, C (GHz): 4.5897, 1.60809, 1.24041
Dipole moment mu (Debye): 6.1453
Isotropic polarizability alpha (Bohr^3): 61.82
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 940.2917
Zero-point vibrational energy (Hartree): 0.12096
Internal energy at 0 K (Hartree): -392.145304
Internal energy at 298.15 K (Hartree): -392.137911
Enthalpy at 298.15 K (Hartree): -392.136966
Free energy at 298.15 K (Hartree): -392.177228
Heat capacity at 298.15 K (cal/mol K): 26.873
Atomization energy at 0 K (kcal/mol): -1370.336583948
Atomization energy at 298.15 K (kcal/mol): -1379.027583598
Atomization enthalpy at 298.15 K (kcal/mol): -1387.324507596
Atomization free energy at 298.15 K (kcal/mol): -1269.0133332271