Molecule SMILES: CCN1CC(C)C1C#N
Rotational constants A, B, C (GHz): 2.254, 1.23783, 0.90019
Dipole moment mu (Debye): 4.2698
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1372.8688
Zero-point vibrational energy (Hartree): 0.181855
Internal energy at 0 K (Hartree): -383.269007
Internal energy at 298.15 K (Hartree): -383.259218
Enthalpy at 298.15 K (Hartree): -383.258274
Free energy at 298.15 K (Hartree): -383.303871
Heat capacity at 298.15 K (cal/mol K): 35.583
Atomization energy at 0 K (kcal/mol): -1989.583172945
Atomization energy at 298.15 K (kcal/mol): -2002.104487531
Atomization enthalpy at 298.15 K (kcal/mol): -2013.959387559
Atomization free energy at 298.15 K (kcal/mol): -1848.4745966061