Molecule SMILES: CN=COC1C(O)C1O
Rotational constants A, B, C (GHz): 3.36237, 0.91961, 0.86668
Dipole moment mu (Debye): 2.085
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1413.6805
Zero-point vibrational energy (Hartree): 0.145119
Internal energy at 0 K (Hartree): -476.178864
Internal energy at 298.15 K (Hartree): -476.169319
Enthalpy at 298.15 K (Hartree): -476.168375
Free energy at 298.15 K (Hartree): -476.213778
Heat capacity at 298.15 K (cal/mol K): 34.415
Atomization energy at 0 K (kcal/mol): -1672.279482041
Atomization energy at 298.15 K (kcal/mol): -1682.286995573
Atomization enthalpy at 298.15 K (kcal/mol): -1692.3629075861
Atomization free energy at 298.15 K (kcal/mol): -1550.798759713