Molecule SMILES: CC(O)(C#N)C(O)C=O
Rotational constants A, B, C (GHz): 2.75593, 1.20017, 1.03871
Dipole moment mu (Debye): 3.0945
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2876
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1163.5157
Zero-point vibrational energy (Hartree): 0.120323
Internal energy at 0 K (Hartree): -475.034123
Internal energy at 298.15 K (Hartree): -475.02434
Enthalpy at 298.15 K (Hartree): -475.023395
Free energy at 298.15 K (Hartree): -475.068621
Heat capacity at 298.15 K (cal/mol K): 34.991
Atomization energy at 0 K (kcal/mol): -1581.7958217861
Atomization energy at 298.15 K (kcal/mol): -1589.8768826881
Atomization enthalpy at 298.15 K (kcal/mol): -1598.7661751821
Atomization free energy at 298.15 K (kcal/mol): -1473.4250174861