Molecule SMILES: CCN1CC1C(C)C#N
Rotational constants A, B, C (GHz): 2.56331, 1.08591, 0.90365
Dipole moment mu (Debye): 2.8371
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1402.3554
Zero-point vibrational energy (Hartree): 0.181311
Internal energy at 0 K (Hartree): -383.257748
Internal energy at 298.15 K (Hartree): -383.247631
Enthalpy at 298.15 K (Hartree): -383.246687
Free energy at 298.15 K (Hartree): -383.293338
Heat capacity at 298.15 K (cal/mol K): 36.473
Atomization energy at 0 K (kcal/mol): -1982.518049114
Atomization energy at 298.15 K (kcal/mol): -1994.8335407481
Atomization enthalpy at 298.15 K (kcal/mol): -2006.688440776
Atomization free energy at 298.15 K (kcal/mol): -1841.865044309