Molecule SMILES: NC1=NNN=CC1=N
Rotational constants A, B, C (GHz): 3.53255, 2.38996, 1.42598
Dipole moment mu (Debye): 1.2477
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 798.1841
Zero-point vibrational energy (Hartree): 0.098734
Internal energy at 0 K (Hartree): -390.952586
Internal energy at 298.15 K (Hartree): -390.945885
Enthalpy at 298.15 K (Hartree): -390.944941
Free energy at 298.15 K (Hartree): -390.98316
Heat capacity at 298.15 K (cal/mol K): 25.685
Atomization energy at 0 K (kcal/mol): -1249.7469244
Atomization energy at 298.15 K (kcal/mol): -1257.09505479
Atomization enthalpy at 298.15 K (kcal/mol): -1264.206614287
Atomization free energy at 298.15 K (kcal/mol): -1160.947498301