Molecule SMILES: CC1=C(N=NN1)C1CN1
Rotational constants A, B, C (GHz): 3.0392, 1.31852, 0.99037
Dipole moment mu (Debye): 4.7699
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1187.4333
Zero-point vibrational energy (Hartree): 0.138043
Internal energy at 0 K (Hartree): -414.168876
Internal energy at 298.15 K (Hartree): -414.160641
Enthalpy at 298.15 K (Hartree): -414.159697
Free energy at 298.15 K (Hartree): -414.202707
Heat capacity at 298.15 K (cal/mol K): 29.692
Atomization energy at 0 K (kcal/mol): -1629.884346492
Atomization energy at 298.15 K (kcal/mol): -1639.82534407
Atomization enthalpy at 298.15 K (kcal/mol): -1649.308260078
Atomization free energy at 298.15 K (kcal/mol): -1514.253263062