Molecule SMILES: CN1CCc2c1noc2
Rotational constants A, B, C (GHz): 2.98431, 1.68817, 1.1093
Dipole moment mu (Debye): 3.9299
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1061.2168
Zero-point vibrational energy (Hartree): 0.138364
Internal energy at 0 K (Hartree): -417.9972
Internal energy at 298.15 K (Hartree): -417.989686
Enthalpy at 298.15 K (Hartree): -417.988742
Free energy at 298.15 K (Hartree): -418.029239
Heat capacity at 298.15 K (cal/mol K): 28.393
Atomization energy at 0 K (kcal/mol): -1683.0312212471
Atomization energy at 298.15 K (kcal/mol): -1693.4252803231
Atomization enthalpy at 298.15 K (kcal/mol): -1702.908196331
Atomization free energy at 298.15 K (kcal/mol): -1566.6358318551