Molecule SMILES: CC(O)C(=O)NCC=O
Rotational constants A, B, C (GHz): 3.88814, 0.73165, 0.66348
Dipole moment mu (Debye): 2.5352
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1658.9672
Zero-point vibrational energy (Hartree): 0.144432
Internal energy at 0 K (Hartree): -476.261177
Internal energy at 298.15 K (Hartree): -476.250856
Enthalpy at 298.15 K (Hartree): -476.249912
Free energy at 298.15 K (Hartree): -476.298309
Heat capacity at 298.15 K (cal/mol K): 35.527
Atomization energy at 0 K (kcal/mol): -1723.931630358
Atomization energy at 298.15 K (kcal/mol): -1733.452196906
Atomization enthalpy at 298.15 K (kcal/mol): -1743.528108919
Atomization free energy at 298.15 K (kcal/mol): -1603.8427229921