Molecule SMILES: C(C#N)OCC(=O)CO
Rotational constants A, B, C (GHz): 6.82212, 0.5716, 0.53479
Dipole moment mu (Debye): 7.564
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1930.3295
Zero-point vibrational energy (Hartree): 0.120162
Internal energy at 0 K (Hartree): -475.009342
Internal energy at 298.15 K (Hartree): -474.999086
Enthalpy at 298.15 K (Hartree): -474.998142
Free energy at 298.15 K (Hartree): -475.046589
Heat capacity at 298.15 K (cal/mol K): 33.547
Atomization energy at 0 K (kcal/mol): -1566.2455212571
Atomization energy at 298.15 K (kcal/mol): -1574.029770402
Atomization enthalpy at 298.15 K (kcal/mol): -1582.919690405
Atomization free energy at 298.15 K (kcal/mol): -1459.599739198