Molecule SMILES: CC(C#N)C(CO)CO
Rotational constants A, B, C (GHz): 2.10047, 1.19009, 0.83517
Dipole moment mu (Debye): 3.7454
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1388.8781
Zero-point vibrational energy (Hartree): 0.169304
Internal energy at 0 K (Hartree): -440.286814
Internal energy at 298.15 K (Hartree): -440.276242
Enthalpy at 298.15 K (Hartree): -440.275298
Free energy at 298.15 K (Hartree): -440.322548
Heat capacity at 298.15 K (cal/mol K): 37.808
Atomization energy at 0 K (kcal/mol): -1876.35231144
Atomization energy at 298.15 K (kcal/mol): -1887.4931062261
Atomization enthalpy at 298.15 K (kcal/mol): -1898.755010249
Atomization free energy at 298.15 K (kcal/mol): -1742.271208392