Molecule SMILES: C(CO)C(=O)NCC=O
Rotational constants A, B, C (GHz): 6.03393, 0.54679, 0.52509
Dipole moment mu (Debye): 2.7129
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 2023.4415
Zero-point vibrational energy (Hartree): 0.144481
Internal energy at 0 K (Hartree): -476.253267
Internal energy at 298.15 K (Hartree): -476.242618
Enthalpy at 298.15 K (Hartree): -476.241674
Free energy at 298.15 K (Hartree): -476.291564
Heat capacity at 298.15 K (cal/mol K): 35.406
Atomization energy at 0 K (kcal/mol): -1718.968034168
Atomization energy at 298.15 K (kcal/mol): -1728.282777764
Atomization enthalpy at 298.15 K (kcal/mol): -1738.358689777
Atomization free energy at 298.15 K (kcal/mol): -1599.6101747871