Molecule SMILES: CC(=O)NCC(O)C=O
Rotational constants A, B, C (GHz): 4.39853, 0.71745, 0.64584
Dipole moment mu (Debye): 1.4157
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1686.6679
Zero-point vibrational energy (Hartree): 0.144667
Internal energy at 0 K (Hartree): -476.264968
Internal energy at 298.15 K (Hartree): -476.254587
Enthalpy at 298.15 K (Hartree): -476.253643
Free energy at 298.15 K (Hartree): -476.302967
Heat capacity at 298.15 K (cal/mol K): 35.253
Atomization energy at 0 K (kcal/mol): -1726.3105169771
Atomization energy at 298.15 K (kcal/mol): -1735.793432985
Atomization enthalpy at 298.15 K (kcal/mol): -1745.869344998
Atomization free energy at 298.15 K (kcal/mol): -1606.765659914