Molecule SMILES: CC1=CC(=N)NN=N1
Rotational constants A, B, C (GHz): 4.03416, 1.87911, 1.29217
Dipole moment mu (Debye): 0.1064
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 897.8873
Zero-point vibrational energy (Hartree): 0.108498
Internal energy at 0 K (Hartree): -374.890167
Internal energy at 298.15 K (Hartree): -374.883202
Enthalpy at 298.15 K (Hartree): -374.882257
Free energy at 298.15 K (Hartree): -374.921353
Heat capacity at 298.15 K (cal/mol K): 25.929
Atomization energy at 0 K (kcal/mol): -1359.182611473
Atomization energy at 298.15 K (kcal/mol): -1367.25425974
Atomization enthalpy at 298.15 K (kcal/mol): -1374.958187733
Atomization free energy at 298.15 K (kcal/mol): -1264.3898469151