Molecule SMILES: COCC(=O)NCC=O
Rotational constants A, B, C (GHz): 3.02392, 0.76944, 0.67174
Dipole moment mu (Debye): 3.5365
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1663.9993
Zero-point vibrational energy (Hartree): 0.144864
Internal energy at 0 K (Hartree): -476.245257
Internal energy at 298.15 K (Hartree): -476.235008
Enthalpy at 298.15 K (Hartree): -476.234064
Free energy at 298.15 K (Hartree): -476.282327
Heat capacity at 298.15 K (cal/mol K): 34.484
Atomization energy at 0 K (kcal/mol): -1713.941687078
Atomization energy at 298.15 K (kcal/mol): -1723.507434274
Atomization enthalpy at 298.15 K (kcal/mol): -1733.583346287
Atomization free energy at 298.15 K (kcal/mol): -1593.8138741541