Molecule SMILES: C(C#N)NC(CO)CO
Rotational constants A, B, C (GHz): 2.63852, 0.84147, 0.77755
Dipole moment mu (Debye): 4.297
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1524.8681
Zero-point vibrational energy (Hartree): 0.159367
Internal energy at 0 K (Hartree): -456.331713
Internal energy at 298.15 K (Hartree): -456.321826
Enthalpy at 298.15 K (Hartree): -456.320881
Free energy at 298.15 K (Hartree): -456.367997
Heat capacity at 298.15 K (cal/mol K): 34.954
Atomization energy at 0 K (kcal/mol): -1755.922666687
Atomization energy at 298.15 K (kcal/mol): -1766.604124885
Atomization enthalpy at 298.15 K (kcal/mol): -1777.272405394
Atomization free energy at 298.15 K (kcal/mol): -1628.564067556