Molecule SMILES: CC(=O)C(O)C(O)C#N
Rotational constants A, B, C (GHz): 2.82569, 1.14597, 0.87393
Dipole moment mu (Debye): 4.3332
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1272.323
Zero-point vibrational energy (Hartree): 0.120875
Internal energy at 0 K (Hartree): -475.041652
Internal energy at 298.15 K (Hartree): -475.03177
Enthalpy at 298.15 K (Hartree): -475.030825
Free energy at 298.15 K (Hartree): -475.077095
Heat capacity at 298.15 K (cal/mol K): 34.577
Atomization energy at 0 K (kcal/mol): -1586.5203370471
Atomization energy at 298.15 K (kcal/mol): -1594.539274558
Atomization enthalpy at 298.15 K (kcal/mol): -1603.4285670521
Atomization free energy at 298.15 K (kcal/mol): -1478.742528752