Molecule SMILES: CC(O)CN(C)C(C)=O
Rotational constants A, B, C (GHz): 2.68359, 1.01798, 0.84107
Dipole moment mu (Debye): 2.5067
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1474.8816
Zero-point vibrational energy (Hartree): 0.191452
Internal energy at 0 K (Hartree): -441.519064
Internal energy at 298.15 K (Hartree): -441.507779
Enthalpy at 298.15 K (Hartree): -441.506834
Free energy at 298.15 K (Hartree): -441.556108
Heat capacity at 298.15 K (cal/mol K): 39.824
Atomization energy at 0 K (kcal/mol): -2021.7486567761
Atomization energy at 298.15 K (kcal/mol): -2034.219143133
Atomization enthalpy at 298.15 K (kcal/mol): -2046.666411657
Atomization free energy at 298.15 K (kcal/mol): -1875.118628746