Molecule SMILES: CC1CCN1CCC#N
Rotational constants A, B, C (GHz): 3.96096, 0.76148, 0.67974
Dipole moment mu (Debye): 4.481
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1662.8076
Zero-point vibrational energy (Hartree): 0.182379
Internal energy at 0 K (Hartree): -383.266047
Internal energy at 298.15 K (Hartree): -383.256391
Enthalpy at 298.15 K (Hartree): -383.255447
Free energy at 298.15 K (Hartree): -383.301384
Heat capacity at 298.15 K (cal/mol K): 34.891
Atomization energy at 0 K (kcal/mol): -1987.725746305
Atomization energy at 298.15 K (kcal/mol): -2000.3305195881
Atomization enthalpy at 298.15 K (kcal/mol): -2012.185419616
Atomization free energy at 298.15 K (kcal/mol): -1846.913981723