Molecule SMILES: CC([NH3+])C1=CN=N[N-]1
Rotational constants A, B, C (GHz): 4.58776, 1.46701, 1.29292
Dipole moment mu (Debye): 5.6371
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 963.9746
Zero-point vibrational energy (Hartree): 0.133026
Internal energy at 0 K (Hartree): -376.09971
Internal energy at 298.15 K (Hartree): -376.092183
Enthalpy at 298.15 K (Hartree): -376.091239
Free energy at 298.15 K (Hartree): -376.131776
Heat capacity at 298.15 K (cal/mol K): 27.722
Atomization energy at 0 K (kcal/mol): -1490.3301099461
Atomization energy at 298.15 K (kcal/mol): -1499.8262036431
Atomization enthalpy at 298.15 K (kcal/mol): -1508.716751155
Atomization free energy at 298.15 K (kcal/mol): -1382.718591536