Molecule SMILES: C(C#N)C(CO)(CO)O
Rotational constants A, B, C (GHz): 2.53217, 1.15532, 0.96676
Dipole moment mu (Debye): 5.6343
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1249.5449
Zero-point vibrational energy (Hartree): 0.144838
Internal energy at 0 K (Hartree): -476.223466
Internal energy at 298.15 K (Hartree): -476.212986
Enthalpy at 298.15 K (Hartree): -476.212042
Free energy at 298.15 K (Hartree): -476.259086
Heat capacity at 298.15 K (cal/mol K): 37.147
Atomization energy at 0 K (kcal/mol): -1700.2676384591
Atomization energy at 298.15 K (kcal/mol): -1709.688431076
Atomization enthalpy at 298.15 K (kcal/mol): -1719.764343089
Atomization free energy at 298.15 K (kcal/mol): -1579.2299374851