Molecule SMILES: CC(O)C(CO)C(N)=O
Rotational constants A, B, C (GHz): 2.12145, 1.19731, 1.04099
Dipole moment mu (Debye): 1.6715
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1269.5707
Zero-point vibrational energy (Hartree): 0.169254
Internal energy at 0 K (Hartree): -477.452193
Internal energy at 298.15 K (Hartree): -477.44147
Enthalpy at 298.15 K (Hartree): -477.440526
Free energy at 298.15 K (Hartree): -477.488094
Heat capacity at 298.15 K (cal/mol K): 38.757
Atomization energy at 0 K (kcal/mol): -1843.4532695881
Atomization energy at 298.15 K (kcal/mol): -1854.498683006
Atomization enthalpy at 298.15 K (kcal/mol): -1865.760587029
Atomization free energy at 298.15 K (kcal/mol): -1709.220936871