Molecule SMILES: COC1CC2COC12
Rotational constants A, B, C (GHz): 3.71925, 1.84874, 1.49332
Dipole moment mu (Debye): 1.623
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 897.5484
Zero-point vibrational energy (Hartree): 0.153918
Internal energy at 0 K (Hartree): -384.887521
Internal energy at 298.15 K (Hartree): -384.879931
Enthalpy at 298.15 K (Hartree): -384.878986
Free energy at 298.15 K (Hartree): -384.92007
Heat capacity at 298.15 K (cal/mol K): 27.86
Atomization energy at 0 K (kcal/mol): -1678.5872025091
Atomization energy at 298.15 K (kcal/mol): -1689.822123645
Atomization enthalpy at 298.15 K (kcal/mol): -1699.898035658
Atomization free energy at 298.15 K (kcal/mol): -1558.6281895061