Molecule SMILES: CC1=NOC(=N)C(N)=N1
Rotational constants A, B, C (GHz): 3.17635, 1.47297, 1.01263
Dipole moment mu (Debye): 2.7196
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1117.796
Zero-point vibrational energy (Hartree): 0.112958
Internal energy at 0 K (Hartree): -450.133945
Internal energy at 298.15 K (Hartree): -450.125774
Enthalpy at 298.15 K (Hartree): -450.12483
Free energy at 298.15 K (Hartree): -450.166585
Heat capacity at 298.15 K (cal/mol K): 30.67
Atomization energy at 0 K (kcal/mol): -1471.631596764
Atomization energy at 298.15 K (kcal/mol): -1479.835021921
Atomization enthalpy at 298.15 K (kcal/mol): -1488.131945919
Atomization free energy at 298.15 K (kcal/mol): -1368.368088215