Molecule SMILES: CC1=CN=NNC1=N
Rotational constants A, B, C (GHz): 3.41863, 2.28972, 1.38283
Dipole moment mu (Debye): 0.9975
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 841.5116
Zero-point vibrational energy (Hartree): 0.10894
Internal energy at 0 K (Hartree): -374.890327
Internal energy at 298.15 K (Hartree): -374.883486
Enthalpy at 298.15 K (Hartree): -374.882542
Free energy at 298.15 K (Hartree): -374.921267
Heat capacity at 298.15 K (cal/mol K): 25.644
Atomization energy at 0 K (kcal/mol): -1359.283012913
Atomization energy at 298.15 K (kcal/mol): -1367.432472296
Atomization enthalpy at 298.15 K (kcal/mol): -1375.137027798
Atomization free energy at 298.15 K (kcal/mol): -1264.335881141