Molecule SMILES: CC12OCC(O1)C1CC21
Rotational constants A, B, C (GHz): 2.49416, 2.17469, 1.5641
Dipole moment mu (Debye): 1.4677
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 920.8806
Zero-point vibrational energy (Hartree): 0.161113
Internal energy at 0 K (Hartree): -423.026995
Internal energy at 298.15 K (Hartree): -423.01996
Enthalpy at 298.15 K (Hartree): -423.019016
Free energy at 298.15 K (Hartree): -423.057901
Heat capacity at 298.15 K (cal/mol K): 29.442
Atomization energy at 0 K (kcal/mol): -1862.2603418271
Atomization energy at 298.15 K (kcal/mol): -1874.7327107111
Atomization enthalpy at 298.15 K (kcal/mol): -1885.401618729
Atomization free energy at 298.15 K (kcal/mol): -1732.1432131321