Molecule SMILES: CC(N)=[NH+]C1=CN=N[N-]1
Rotational constants A, B, C (GHz): 5.08254, 1.03727, 0.86612
Dipole moment mu (Debye): 11.5568
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 1280.1724
Zero-point vibrational energy (Hartree): 0.125065
Internal energy at 0 K (Hartree): -430.242363
Internal energy at 298.15 K (Hartree): -430.234241
Enthalpy at 298.15 K (Hartree): -430.233297
Free energy at 298.15 K (Hartree): -430.275629
Heat capacity at 298.15 K (cal/mol K): 29.755
Atomization energy at 0 K (kcal/mol): -1527.393929031
Atomization energy at 298.15 K (kcal/mol): -1536.516654873
Atomization enthalpy at 298.15 K (kcal/mol): -1545.406574876
Atomization free energy at 298.15 K (kcal/mol): -1417.785676983