Molecule SMILES: OC12CC1C1OC21
Rotational constants A, B, C (GHz): 5.34188, 2.7421, 2.3785
Dipole moment mu (Debye): 0.9706
Isotropic polarizability alpha (Bohr^3): 52.35
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 584.469
Zero-point vibrational energy (Hartree): 0.100856
Internal energy at 0 K (Hartree): -344.360007
Internal energy at 298.15 K (Hartree): -344.354299
Enthalpy at 298.15 K (Hartree): -344.353354
Free energy at 298.15 K (Hartree): -344.389026
Heat capacity at 298.15 K (cal/mol K): 22.833
Atomization energy at 0 K (kcal/mol): -1252.100710659
Atomization energy at 298.15 K (kcal/mol): -1260.0732125041
Atomization enthalpy at 298.15 K (kcal/mol): -1267.184772001
Atomization free energy at 298.15 K (kcal/mol): -1165.795632835