Molecule SMILES: CCN1CC1C(=O)CC
Rotational constants A, B, C (GHz): 3.5845, 0.83949, 0.77295
Dipole moment mu (Debye): 1.5466
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1613.8483
Zero-point vibrational energy (Hartree): 0.191854
Internal energy at 0 K (Hartree): -404.345457
Internal energy at 298.15 K (Hartree): -404.335018
Enthalpy at 298.15 K (Hartree): -404.334074
Free energy at 298.15 K (Hartree): -404.381681
Heat capacity at 298.15 K (cal/mol K): 37.407
Atomization energy at 0 K (kcal/mol): -2049.484554576
Atomization energy at 298.15 K (kcal/mol): -2062.4865410561
Atomization enthalpy at 298.15 K (kcal/mol): -2074.934437089
Atomization free energy at 298.15 K (kcal/mol): -1902.5959928381