Molecule SMILES: C1C2COC12C1COC1
Rotational constants A, B, C (GHz): 3.73848, 1.16468, 1.08027
Dipole moment mu (Debye): 3.0805
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1175.9875
Zero-point vibrational energy (Hartree): 0.159678
Internal energy at 0 K (Hartree): -422.954547
Internal energy at 298.15 K (Hartree): -422.946606
Enthalpy at 298.15 K (Hartree): -422.945662
Free energy at 298.15 K (Hartree): -422.987751
Heat capacity at 298.15 K (cal/mol K): 29.916
Atomization energy at 0 K (kcal/mol): -1816.7985697951
Atomization energy at 298.15 K (kcal/mol): -1828.702415525
Atomization enthalpy at 298.15 K (kcal/mol): -1839.371323543
Atomization free energy at 298.15 K (kcal/mol): -1688.123456782