Molecule SMILES: CC(O)C(C)NC(C)=O
Rotational constants A, B, C (GHz): 2.2282, 1.06504, 0.93807
Dipole moment mu (Debye): 2.4716
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1418.5798
Zero-point vibrational energy (Hartree): 0.19125
Internal energy at 0 K (Hartree): -441.530186
Internal energy at 298.15 K (Hartree): -441.5188
Enthalpy at 298.15 K (Hartree): -441.517855
Free energy at 298.15 K (Hartree): -441.567673
Heat capacity at 298.15 K (cal/mol K): 40.339
Atomization energy at 0 K (kcal/mol): -2028.7278118741
Atomization energy at 298.15 K (kcal/mol): -2041.1349198221
Atomization enthalpy at 298.15 K (kcal/mol): -2053.582188346
Atomization free energy at 298.15 K (kcal/mol): -1882.3757703311