Molecule SMILES: CCC(O)CC(=O)NC
Rotational constants A, B, C (GHz): 3.37534, 0.78226, 0.67197
Dipole moment mu (Debye): 3.5505
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1738.0991
Zero-point vibrational energy (Hartree): 0.192463
Internal energy at 0 K (Hartree): -441.527374
Internal energy at 298.15 K (Hartree): -441.51628
Enthalpy at 298.15 K (Hartree): -441.515336
Free energy at 298.15 K (Hartree): -441.564441
Heat capacity at 298.15 K (cal/mol K): 39.094
Atomization energy at 0 K (kcal/mol): -2026.9632565661
Atomization energy at 298.15 K (kcal/mol): -2039.553597142
Atomization enthalpy at 298.15 K (kcal/mol): -2052.001493175
Atomization free energy at 298.15 K (kcal/mol): -1880.347661243