Molecule SMILES: COC(C)CNC(C)=O
Rotational constants A, B, C (GHz): 2.92113, 0.8061, 0.67191
Dipole moment mu (Debye): 3.5618
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1738.0869
Zero-point vibrational energy (Hartree): 0.191258
Internal energy at 0 K (Hartree): -441.519552
Internal energy at 298.15 K (Hartree): -441.508093
Enthalpy at 298.15 K (Hartree): -441.507149
Free energy at 298.15 K (Hartree): -441.558215
Heat capacity at 298.15 K (cal/mol K): 39.289
Atomization energy at 0 K (kcal/mol): -2022.054881168
Atomization energy at 298.15 K (kcal/mol): -2034.416180959
Atomization enthalpy at 298.15 K (kcal/mol): -2046.864076992
Atomization free energy at 298.15 K (kcal/mol): -1876.4407902091