Molecule SMILES: OCC1(C#N)C(O)C1O
Rotational constants A, B, C (GHz): 1.98646, 1.47711, 1.14119
Dipole moment mu (Debye): 5.8916
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1117.8191
Zero-point vibrational energy (Hartree): 0.122856
Internal energy at 0 K (Hartree): -474.997025
Internal energy at 298.15 K (Hartree): -474.98778
Enthalpy at 298.15 K (Hartree): -474.986835
Free energy at 298.15 K (Hartree): -475.030891
Heat capacity at 298.15 K (cal/mol K): 33.825
Atomization energy at 0 K (kcal/mol): -1558.5164929041
Atomization energy at 298.15 K (kcal/mol): -1566.9351536481
Atomization enthalpy at 298.15 K (kcal/mol): -1575.824446142
Atomization free energy at 298.15 K (kcal/mol): -1449.749102916