Molecule SMILES: CC(O)CC(=O)NC=O
Rotational constants A, B, C (GHz): 3.51277, 0.86908, 0.72035
Dipole moment mu (Debye): 6.699
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1535.4356
Zero-point vibrational energy (Hartree): 0.145586
Internal energy at 0 K (Hartree): -476.276319
Internal energy at 298.15 K (Hartree): -476.266434
Enthalpy at 298.15 K (Hartree): -476.26549
Free energy at 298.15 K (Hartree): -476.311894
Heat capacity at 298.15 K (cal/mol K): 34.813
Atomization energy at 0 K (kcal/mol): -1733.4333716361
Atomization energy at 298.15 K (kcal/mol): -1743.227532108
Atomization enthalpy at 298.15 K (kcal/mol): -1753.303444121
Atomization free energy at 298.15 K (kcal/mol): -1612.367432757