Molecule SMILES: OC12CC3OCC1OC23
Rotational constants A, B, C (GHz): 2.84638, 1.87654, 1.63562
Dipole moment mu (Debye): 2.7633
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 877.0905
Zero-point vibrational energy (Hartree): 0.137034
Internal energy at 0 K (Hartree): -458.913139
Internal energy at 298.15 K (Hartree): -458.906318
Enthalpy at 298.15 K (Hartree): -458.905374
Free energy at 298.15 K (Hartree): -458.943909
Heat capacity at 298.15 K (cal/mol K): 28.102
Atomization energy at 0 K (kcal/mol): -1654.4814442741
Atomization energy at 298.15 K (kcal/mol): -1665.310367087
Atomization enthalpy at 298.15 K (kcal/mol): -1674.7932830951
Atomization free energy at 298.15 K (kcal/mol): -1537.393912455