Molecule SMILES: CC(O)C(C#N)C(C)O
Rotational constants A, B, C (GHz): 1.96937, 1.33672, 0.96848
Dipole moment mu (Debye): 2.7058
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1304.5392
Zero-point vibrational energy (Hartree): 0.167923
Internal energy at 0 K (Hartree): -440.30452
Internal energy at 298.15 K (Hartree): -440.293733
Enthalpy at 298.15 K (Hartree): -440.292789
Free energy at 298.15 K (Hartree): -440.340248
Heat capacity at 298.15 K (cal/mol K): 38.825
Atomization energy at 0 K (kcal/mol): -1887.4629857941
Atomization energy at 298.15 K (kcal/mol): -1898.468866145
Atomization enthalpy at 298.15 K (kcal/mol): -1909.730770168
Atomization free energy at 298.15 K (kcal/mol): -1753.3781176921