Molecule SMILES: C(C(=O)CO)NC=O
Rotational constants A, B, C (GHz): 7.22582, 0.85757, 0.77388
Dipole moment mu (Debye): 1.1139
Isotropic polarizability alpha (Bohr^3): 59.75
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1367.0689
Zero-point vibrational energy (Hartree): 0.116622
Internal energy at 0 K (Hartree): -436.972793
Internal energy at 298.15 K (Hartree): -436.963844
Enthalpy at 298.15 K (Hartree): -436.9629
Free energy at 298.15 K (Hartree): -437.008825
Heat capacity at 298.15 K (cal/mol K): 29.735
Atomization energy at 0 K (kcal/mol): -1447.1587457641
Atomization energy at 298.15 K (kcal/mol): -1454.873968919
Atomization enthalpy at 298.15 K (kcal/mol): -1463.171520426
Atomization free energy at 298.15 K (kcal/mol): -1348.877658675