Molecule SMILES: OCC(CC=O)NC=O
Rotational constants A, B, C (GHz): 1.90886, 1.26256, 0.87904
Dipole moment mu (Debye): 5.8585
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1331.3421
Zero-point vibrational energy (Hartree): 0.145161
Internal energy at 0 K (Hartree): -476.249078
Internal energy at 298.15 K (Hartree): -476.238855
Enthalpy at 298.15 K (Hartree): -476.23791
Free energy at 298.15 K (Hartree): -476.285935
Heat capacity at 298.15 K (cal/mol K): 34.788
Atomization energy at 0 K (kcal/mol): -1716.3393989671
Atomization energy at 298.15 K (kcal/mol): -1725.9214613971
Atomization enthalpy at 298.15 K (kcal/mol): -1735.9967459011
Atomization free energy at 298.15 K (kcal/mol): -1596.0779266261