Molecule SMILES: CN1CC1CCCC#N
Rotational constants A, B, C (GHz): 4.28619, 0.61779, 0.57834
Dipole moment mu (Debye): 4.2902
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1909.9663
Zero-point vibrational energy (Hartree): 0.181826
Internal energy at 0 K (Hartree): -383.256722
Internal energy at 298.15 K (Hartree): -383.24672
Enthalpy at 298.15 K (Hartree): -383.245776
Free energy at 298.15 K (Hartree): -383.292732
Heat capacity at 298.15 K (cal/mol K): 35.716
Atomization energy at 0 K (kcal/mol): -1981.8742248801
Atomization energy at 298.15 K (kcal/mol): -1994.261880049
Atomization enthalpy at 298.15 K (kcal/mol): -2006.116780077
Atomization free energy at 298.15 K (kcal/mol): -1841.484773855