Molecule SMILES: CC1CN(C)CC(=O)C1
Rotational constants A, B, C (GHz): 1.78989, 1.64796, 0.9088
Dipole moment mu (Debye): 3.111
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1333.0462
Zero-point vibrational energy (Hartree): 0.194188
Internal energy at 0 K (Hartree): -404.37512
Internal energy at 298.15 K (Hartree): -404.365835
Enthalpy at 298.15 K (Hartree): -404.364891
Free energy at 298.15 K (Hartree): -404.408961
Heat capacity at 298.15 K (cal/mol K): 35.312
Atomization energy at 0 K (kcal/mol): -2068.098354043
Atomization energy at 298.15 K (kcal/mol): -2081.8244859091
Atomization enthalpy at 298.15 K (kcal/mol): -2094.272381942
Atomization free energy at 298.15 K (kcal/mol): -1919.714438358