Molecule SMILES: CC(=O)C(C(=O)C)NC
Rotational constants A, B, C (GHz): 1.69319, 1.51038, 1.01401
Dipole moment mu (Debye): 1.4651
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1293.4086
Zero-point vibrational energy (Hartree): 0.166895
Internal energy at 0 K (Hartree): -440.315383
Internal energy at 298.15 K (Hartree): -440.304404
Enthalpy at 298.15 K (Hartree): -440.30346
Free energy at 298.15 K (Hartree): -440.352644
Heat capacity at 298.15 K (cal/mol K): 37.879
Atomization energy at 0 K (kcal/mol): -1894.279616061
Atomization energy at 298.15 K (kcal/mol): -1905.165014684
Atomization enthalpy at 298.15 K (kcal/mol): -1916.426918707
Atomization free energy at 298.15 K (kcal/mol): -1761.156719256