Molecule SMILES: CC(CC=O)NC(C)=O
Rotational constants A, B, C (GHz): 1.72677, 1.40643, 0.92506
Dipole moment mu (Debye): 4.2129
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1353.6333
Zero-point vibrational energy (Hartree): 0.167488
Internal energy at 0 K (Hartree): -440.337526
Internal energy at 298.15 K (Hartree): -440.32662
Enthalpy at 298.15 K (Hartree): -440.325676
Free energy at 298.15 K (Hartree): -440.375262
Heat capacity at 298.15 K (cal/mol K): 37.369
Atomization energy at 0 K (kcal/mol): -1908.1745478481
Atomization energy at 298.15 K (kcal/mol): -1919.105754628
Atomization enthalpy at 298.15 K (kcal/mol): -1930.367658651
Atomization free energy at 298.15 K (kcal/mol): -1775.3497178181