Molecule SMILES: CCC1CCC(=O)NC1
Rotational constants A, B, C (GHz): 3.87739, 0.92474, 0.78608
Dipole moment mu (Debye): 4.049
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1493.8441
Zero-point vibrational energy (Hartree): 0.196247
Internal energy at 0 K (Hartree): -404.409479
Internal energy at 298.15 K (Hartree): -404.400241
Enthalpy at 298.15 K (Hartree): -404.399297
Free energy at 298.15 K (Hartree): -404.443755
Heat capacity at 298.15 K (cal/mol K): 34.799
Atomization energy at 0 K (kcal/mol): -2089.658935774
Atomization energy at 298.15 K (kcal/mol): -2103.4145605631
Atomization enthalpy at 298.15 K (kcal/mol): -2115.862456596
Atomization free energy at 298.15 K (kcal/mol): -1941.5479865041