Molecule SMILES: CC12OCC3CC1OC23
Rotational constants A, B, C (GHz): 2.47017, 2.2507, 1.58513
Dipole moment mu (Debye): 1.0271
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 907.6016
Zero-point vibrational energy (Hartree): 0.161549
Internal energy at 0 K (Hartree): -423.013433
Internal energy at 298.15 K (Hartree): -423.0066
Enthalpy at 298.15 K (Hartree): -423.005656
Free energy at 298.15 K (Hartree): -423.044146
Heat capacity at 298.15 K (cal/mol K): 28.722
Atomization energy at 0 K (kcal/mol): -1853.7500647691
Atomization energy at 298.15 K (kcal/mol): -1866.3491904711
Atomization enthalpy at 298.15 K (kcal/mol): -1877.018098489
Atomization free energy at 298.15 K (kcal/mol): -1723.511826837