Molecule SMILES: CC1CCN(C1)C(C)=O
Rotational constants A, B, C (GHz): 3.47282, 1.02667, 0.82483
Dipole moment mu (Debye): 3.9562
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1446.1242
Zero-point vibrational energy (Hartree): 0.194572
Internal energy at 0 K (Hartree): -404.406227
Internal energy at 298.15 K (Hartree): -404.396529
Enthalpy at 298.15 K (Hartree): -404.395585
Free energy at 298.15 K (Hartree): -404.441097
Heat capacity at 298.15 K (cal/mol K): 35.566
Atomization energy at 0 K (kcal/mol): -2087.618276506
Atomization energy at 298.15 K (kcal/mol): -2101.085247155
Atomization enthalpy at 298.15 K (kcal/mol): -2113.533143188
Atomization free energy at 298.15 K (kcal/mol): -1939.880067582