Molecule SMILES: CC1CN(C)CC1=O
Rotational constants A, B, C (GHz): 2.77725, 1.94379, 1.47891
Dipole moment mu (Debye): 2.1869
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 938.4014
Zero-point vibrational energy (Hartree): 0.165279
Internal energy at 0 K (Hartree): -365.077596
Internal energy at 298.15 K (Hartree): -365.069227
Enthalpy at 298.15 K (Hartree): -365.068283
Free energy at 298.15 K (Hartree): -365.110569
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1785.5900371891
Atomization energy at 298.15 K (kcal/mol): -1797.2246815581
Atomization enthalpy at 298.15 K (kcal/mol): -1807.894217085
Atomization free energy at 298.15 K (kcal/mol): -1659.159523869