Molecule SMILES: C1C2COC11COCC21
Rotational constants A, B, C (GHz): 3.4091, 1.66661, 1.43007
Dipole moment mu (Debye): 1.9665
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 952.4465
Zero-point vibrational energy (Hartree): 0.162408
Internal energy at 0 K (Hartree): -422.986942
Internal energy at 298.15 K (Hartree): -422.980244
Enthalpy at 298.15 K (Hartree): -422.9793
Free energy at 298.15 K (Hartree): -423.017896
Heat capacity at 298.15 K (cal/mol K): 27.795
Atomization energy at 0 K (kcal/mol): -1837.1267238501
Atomization energy at 298.15 K (kcal/mol): -1849.8105632671
Atomization enthalpy at 298.15 K (kcal/mol): -1860.4794712851
Atomization free energy at 298.15 K (kcal/mol): -1707.039715587