Molecule SMILES: CCOC1C(O)C1O
Rotational constants A, B, C (GHz): 3.43343, 1.35316, 1.25859
Dipole moment mu (Debye): 1.6028
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1062.2537
Zero-point vibrational energy (Hartree): 0.152046
Internal energy at 0 K (Hartree): -422.038155
Internal energy at 298.15 K (Hartree): -422.029364
Enthalpy at 298.15 K (Hartree): -422.02842
Free energy at 298.15 K (Hartree): -422.071779
Heat capacity at 298.15 K (cal/mol K): 32.028
Atomization energy at 0 K (kcal/mol): -1636.4355404521
Atomization energy at 298.15 K (kcal/mol): -1646.91619577
Atomization enthalpy at 298.15 K (kcal/mol): -1656.992735292
Atomization free energy at 298.15 K (kcal/mol): -1516.8950759521