Molecule SMILES: CCN1CCC(=O)C1C
Rotational constants A, B, C (GHz): 2.75561, 1.14834, 0.9658
Dipole moment mu (Debye): 2.4548
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1334.6513
Zero-point vibrational energy (Hartree): 0.19334
Internal energy at 0 K (Hartree): -404.371014
Internal energy at 298.15 K (Hartree): -404.361226
Enthalpy at 298.15 K (Hartree): -404.360282
Free energy at 298.15 K (Hartree): -404.406852
Heat capacity at 298.15 K (cal/mol K): 36.069
Atomization energy at 0 K (kcal/mol): -2065.521802089
Atomization energy at 298.15 K (kcal/mol): -2078.9322969281
Atomization enthalpy at 298.15 K (kcal/mol): -2091.380192961
Atomization free energy at 298.15 K (kcal/mol): -1918.3910218771