Molecule SMILES: CCN1CCC(=O)CC1
Rotational constants A, B, C (GHz): 3.8544, 0.96307, 0.82467
Dipole moment mu (Debye): 3.0526
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1443.6408
Zero-point vibrational energy (Hartree): 0.195011
Internal energy at 0 K (Hartree): -404.375611
Internal energy at 298.15 K (Hartree): -404.366413
Enthalpy at 298.15 K (Hartree): -404.365469
Free energy at 298.15 K (Hartree): -404.409938
Heat capacity at 298.15 K (cal/mol K): 34.582
Atomization energy at 0 K (kcal/mol): -2068.406460962
Atomization energy at 298.15 K (kcal/mol): -2082.1871861111
Atomization enthalpy at 298.15 K (kcal/mol): -2094.635082144
Atomization free energy at 298.15 K (kcal/mol): -1920.327514651