Molecule SMILES: CCC(=O)CN1CCC1
Rotational constants A, B, C (GHz): 3.49614, 0.82328, 0.76428
Dipole moment mu (Debye): 2.8327
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1610.321
Zero-point vibrational energy (Hartree): 0.192587
Internal energy at 0 K (Hartree): -404.344199
Internal energy at 298.15 K (Hartree): -404.334099
Enthalpy at 298.15 K (Hartree): -404.333155
Free energy at 298.15 K (Hartree): -404.381026
Heat capacity at 298.15 K (cal/mol K): 35.789
Atomization energy at 0 K (kcal/mol): -2048.6951482541
Atomization energy at 298.15 K (kcal/mol): -2061.909860285
Atomization enthalpy at 298.15 K (kcal/mol): -2074.357756318
Atomization free energy at 298.15 K (kcal/mol): -1902.184974443