Molecule SMILES: CC1CCN(CC1)C=O
Rotational constants A, B, C (GHz): 3.53097, 1.00386, 0.86506
Dipole moment mu (Debye): 3.9757
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1402.9979
Zero-point vibrational energy (Hartree): 0.196353
Internal energy at 0 K (Hartree): -404.403711
Internal energy at 298.15 K (Hartree): -404.394868
Enthalpy at 298.15 K (Hartree): -404.393923
Free energy at 298.15 K (Hartree): -404.437313
Heat capacity at 298.15 K (cal/mol K): 33.976
Atomization energy at 0 K (kcal/mol): -2086.039463862
Atomization energy at 298.15 K (kcal/mol): -2100.042954706
Atomization enthalpy at 298.15 K (kcal/mol): -2112.49022323
Atomization free energy at 298.15 K (kcal/mol): -1937.5055735261