Molecule SMILES: CC1=NNC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.18236, 1.44002, 0.99758
Dipole moment mu (Debye): 4.0094
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1123.5983
Zero-point vibrational energy (Hartree): 0.114955
Internal energy at 0 K (Hartree): -450.175156
Internal energy at 298.15 K (Hartree): -450.167278
Enthalpy at 298.15 K (Hartree): -450.166334
Free energy at 298.15 K (Hartree): -450.207636
Heat capacity at 298.15 K (cal/mol K): 29.472
Atomization energy at 0 K (kcal/mol): -1497.491870163
Atomization energy at 298.15 K (kcal/mol): -1505.879155457
Atomization enthalpy at 298.15 K (kcal/mol): -1514.176079455
Atomization free energy at 298.15 K (kcal/mol): -1394.127960174