Molecule SMILES: CC1=C([N-]N=N1)[NH+]=CN
Rotational constants A, B, C (GHz): 3.4132, 1.06964, 0.81858
Dipole moment mu (Debye): 13.2703
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.191
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1337
Electronic spatial extent r2 (Bohr^2): 1343.4883
Zero-point vibrational energy (Hartree): 0.124334
Internal energy at 0 K (Hartree): -430.216258
Internal energy at 298.15 K (Hartree): -430.206816
Enthalpy at 298.15 K (Hartree): -430.205872
Free energy at 298.15 K (Hartree): -430.251968
Heat capacity at 298.15 K (cal/mol K): 32.018
Atomization energy at 0 K (kcal/mol): -1511.012806586
Atomization energy at 298.15 K (kcal/mol): -1519.307220548
Atomization enthalpy at 298.15 K (kcal/mol): -1528.197140551
Atomization free energy at 298.15 K (kcal/mol): -1402.938186534