Molecule SMILES: C(C1CN1)C1=NON=N1
Rotational constants A, B, C (GHz): 4.98638, 0.96634, 0.87336
Dipole moment mu (Debye): 3.2994
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0737
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1278.4586
Zero-point vibrational energy (Hartree): 0.113101
Internal energy at 0 K (Hartree): -450.040599
Internal energy at 298.15 K (Hartree): -450.03303
Enthalpy at 298.15 K (Hartree): -450.032086
Free energy at 298.15 K (Hartree): -450.074062
Heat capacity at 298.15 K (cal/mol K): 27.059
Atomization energy at 0 K (kcal/mol): -1413.05614165
Atomization energy at 298.15 K (kcal/mol): -1421.637327225
Atomization enthalpy at 298.15 K (kcal/mol): -1429.934251223
Atomization free energy at 298.15 K (kcal/mol): -1310.3090730081