Molecule SMILES: CN1CC1C1=CON=N1
Rotational constants A, B, C (GHz): 3.91409, 1.12509, 1.06084
Dipole moment mu (Debye): 2.3133
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1154.4304
Zero-point vibrational energy (Hartree): 0.124186
Internal energy at 0 K (Hartree): -434.007136
Internal energy at 298.15 K (Hartree): -433.999335
Enthalpy at 298.15 K (Hartree): -433.998391
Free energy at 298.15 K (Hartree): -434.04006
Heat capacity at 298.15 K (cal/mol K): 28.727
Atomization energy at 0 K (kcal/mol): -1540.661979327
Atomization energy at 298.15 K (kcal/mol): -1549.986763067
Atomization enthalpy at 298.15 K (kcal/mol): -1558.87668307
Atomization free energy at 298.15 K (kcal/mol): -1431.199309367