Molecule SMILES: CC1CC1N1C=NN=N1
Rotational constants A, B, C (GHz): 3.67109, 1.24235, 1.08331
Dipole moment mu (Debye): 5.8653
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1132.6222
Zero-point vibrational energy (Hartree): 0.137125
Internal energy at 0 K (Hartree): -414.156883
Internal energy at 298.15 K (Hartree): -414.148989
Enthalpy at 298.15 K (Hartree): -414.148045
Free energy at 298.15 K (Hartree): -414.190129
Heat capacity at 298.15 K (cal/mol K): 28.866
Atomization energy at 0 K (kcal/mol): -1622.358631055
Atomization energy at 298.15 K (kcal/mol): -1632.513609202
Atomization enthalpy at 298.15 K (kcal/mol): -1641.9965252101
Atomization free energy at 298.15 K (kcal/mol): -1506.3604548601