Molecule SMILES: C1CC2OCC3OC1C23
Rotational constants A, B, C (GHz): 2.61849, 2.16996, 1.54507
Dipole moment mu (Debye): 2.0615
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 907.9456
Zero-point vibrational energy (Hartree): 0.16308
Internal energy at 0 K (Hartree): -423.032064
Internal energy at 298.15 K (Hartree): -423.025559
Enthalpy at 298.15 K (Hartree): -423.024615
Free energy at 298.15 K (Hartree): -423.062845
Heat capacity at 298.15 K (cal/mol K): 26.977
Atomization energy at 0 K (kcal/mol): -1865.4411849481
Atomization energy at 298.15 K (kcal/mol): -1878.246133602
Atomization enthalpy at 298.15 K (kcal/mol): -1888.91504162
Atomization free energy at 298.15 K (kcal/mol): -1735.245617628