Molecule SMILES: CCN1CC1CCC#N
Rotational constants A, B, C (GHz): 3.25869, 0.73529, 0.6448
Dipole moment mu (Debye): 3.3223
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1755.376
Zero-point vibrational energy (Hartree): 0.181713
Internal energy at 0 K (Hartree): -383.259589
Internal energy at 298.15 K (Hartree): -383.249603
Enthalpy at 298.15 K (Hartree): -383.248659
Free energy at 298.15 K (Hartree): -383.295509
Heat capacity at 298.15 K (cal/mol K): 35.813
Atomization energy at 0 K (kcal/mol): -1983.673293183
Atomization energy at 298.15 K (kcal/mol): -1996.070988496
Atomization enthalpy at 298.15 K (kcal/mol): -2007.925888524
Atomization free energy at 298.15 K (kcal/mol): -1843.227366348