Molecule SMILES: OC1C=CC2OCOC12
Rotational constants A, B, C (GHz): 2.79197, 1.80146, 1.32849
Dipole moment mu (Debye): 1.4027
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 956.4843
Zero-point vibrational energy (Hartree): 0.138376
Internal energy at 0 K (Hartree): -458.96731
Internal energy at 298.15 K (Hartree): -458.960188
Enthalpy at 298.15 K (Hartree): -458.959244
Free energy at 298.15 K (Hartree): -458.999036
Heat capacity at 298.15 K (cal/mol K): 27.921
Atomization energy at 0 K (kcal/mol): -1688.4742343131
Atomization energy at 298.15 K (kcal/mol): -1699.114276917
Atomization enthalpy at 298.15 K (kcal/mol): -1708.597192925
Atomization free energy at 298.15 K (kcal/mol): -1571.986601098