Molecule SMILES: CC(O)(C#N)C(O)CO
Rotational constants A, B, C (GHz): 2.60447, 1.10475, 0.97749
Dipole moment mu (Debye): 5.2435
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1265.1322
Zero-point vibrational energy (Hartree): 0.144273
Internal energy at 0 K (Hartree): -476.220633
Internal energy at 298.15 K (Hartree): -476.210156
Enthalpy at 298.15 K (Hartree): -476.209211
Free energy at 298.15 K (Hartree): -476.255778
Heat capacity at 298.15 K (cal/mol K): 37.794
Atomization energy at 0 K (kcal/mol): -1698.4899054621
Atomization energy at 298.15 K (kcal/mol): -1707.912580606
Atomization enthalpy at 298.15 K (kcal/mol): -1717.98786511
Atomization free energy at 298.15 K (kcal/mol): -1577.154137713