Molecule SMILES: COC(C#N)C(O)CO
Rotational constants A, B, C (GHz): 2.52694, 1.03554, 0.85042
Dipole moment mu (Debye): 3.6974
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1383.9698
Zero-point vibrational energy (Hartree): 0.145377
Internal energy at 0 K (Hartree): -476.209378
Internal energy at 298.15 K (Hartree): -476.199161
Enthalpy at 298.15 K (Hartree): -476.198217
Free energy at 298.15 K (Hartree): -476.245021
Heat capacity at 298.15 K (cal/mol K): 35.725
Atomization energy at 0 K (kcal/mol): -1691.4272916671
Atomization energy at 298.15 K (kcal/mol): -1701.0131191511
Atomization enthalpy at 298.15 K (kcal/mol): -1711.0890311641
Atomization free energy at 298.15 K (kcal/mol): -1570.4040234