Molecule SMILES: CC1CCN(C)C(=O)C1
Rotational constants A, B, C (GHz): 2.84199, 1.24876, 0.90948
Dipole moment mu (Debye): 3.69
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1335.9378
Zero-point vibrational energy (Hartree): 0.195487
Internal energy at 0 K (Hartree): -404.407918
Internal energy at 298.15 K (Hartree): -404.398551
Enthalpy at 298.15 K (Hartree): -404.397607
Free energy at 298.15 K (Hartree): -404.44197
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -2088.679394225
Atomization energy at 298.15 K (kcal/mol): -2102.3540703531
Atomization enthalpy at 298.15 K (kcal/mol): -2114.801966386
Atomization free energy at 298.15 K (kcal/mol): -1940.4278829391