Molecule SMILES: CCC1CN(C1)CC=O
Rotational constants A, B, C (GHz): 5.84192, 0.63164, 0.60716
Dipole moment mu (Debye): 3.1131
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1876.8957
Zero-point vibrational energy (Hartree): 0.192219
Internal energy at 0 K (Hartree): -404.334534
Internal energy at 298.15 K (Hartree): -404.32446
Enthalpy at 298.15 K (Hartree): -404.323516
Free energy at 298.15 K (Hartree): -404.370794
Heat capacity at 298.15 K (cal/mol K): 35.806
Atomization energy at 0 K (kcal/mol): -2042.6302737691
Atomization energy at 298.15 K (kcal/mol): -2055.8613010341
Atomization enthalpy at 298.15 K (kcal/mol): -2068.309197067
Atomization free energy at 298.15 K (kcal/mol): -1895.764302355