Molecule SMILES: CC1=NC(=N)C(C)=NN1
Rotational constants A, B, C (GHz): 3.20299, 1.40547, 0.98875
Dipole moment mu (Debye): 4.3479
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1181.8839
Zero-point vibrational energy (Hartree): 0.13685
Internal energy at 0 K (Hartree): -414.220516
Internal energy at 298.15 K (Hartree): -414.21182
Enthalpy at 298.15 K (Hartree): -414.210876
Free energy at 298.15 K (Hartree): -414.254213
Heat capacity at 298.15 K (cal/mol K): 31.828
Atomization energy at 0 K (kcal/mol): -1662.288911252
Atomization energy at 298.15 K (kcal/mol): -1671.940627181
Atomization enthalpy at 298.15 K (kcal/mol): -1681.423543189
Atomization free energy at 298.15 K (kcal/mol): -1546.573741616