Molecule SMILES: CC1CNC(=O)CC1C
Rotational constants A, B, C (GHz): 2.74488, 1.26822, 1.03666
Dipole moment mu (Debye): 3.9548
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1246.9454
Zero-point vibrational energy (Hartree): 0.195843
Internal energy at 0 K (Hartree): -404.409159
Internal energy at 298.15 K (Hartree): -404.399926
Enthalpy at 298.15 K (Hartree): -404.398982
Free energy at 298.15 K (Hartree): -404.442885
Heat capacity at 298.15 K (cal/mol K): 35.427
Atomization energy at 0 K (kcal/mol): -2089.458132894
Atomization energy at 298.15 K (kcal/mol): -2103.216895228
Atomization enthalpy at 298.15 K (kcal/mol): -2115.664791261
Atomization free energy at 298.15 K (kcal/mol): -1941.002053674