Molecule SMILES: CC(CCN1CC1)C#N
Rotational constants A, B, C (GHz): 3.91649, 0.68737, 0.60984
Dipole moment mu (Debye): 4.4569
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1819.8225
Zero-point vibrational energy (Hartree): 0.181885
Internal energy at 0 K (Hartree): -383.257565
Internal energy at 298.15 K (Hartree): -383.247608
Enthalpy at 298.15 K (Hartree): -383.246664
Free energy at 298.15 K (Hartree): -383.293457
Heat capacity at 298.15 K (cal/mol K): 35.684
Atomization energy at 0 K (kcal/mol): -1982.403214967
Atomization energy at 298.15 K (kcal/mol): -1994.8191080411
Atomization enthalpy at 298.15 K (kcal/mol): -2006.674008069
Atomization free energy at 298.15 K (kcal/mol): -1841.93971788