Molecule SMILES: CC(=O)C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.85418, 1.83153, 1.27023
Dipole moment mu (Debye): 0.8927
Isotropic polarizability alpha (Bohr^3): 58.7
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 944.785
Zero-point vibrational energy (Hartree): 0.116994
Internal energy at 0 K (Hartree): -436.995806
Internal energy at 298.15 K (Hartree): -436.987258
Enthalpy at 298.15 K (Hartree): -436.986314
Free energy at 298.15 K (Hartree): -437.029095
Heat capacity at 298.15 K (cal/mol K): 30.763
Atomization energy at 0 K (kcal/mol): -1461.5996103811
Atomization energy at 298.15 K (kcal/mol): -1469.566464645
Atomization enthalpy at 298.15 K (kcal/mol): -1477.864016152
Atomization free energy at 298.15 K (kcal/mol): -1361.597266105