Molecule SMILES: COC1C2COC1OC2
Rotational constants A, B, C (GHz): 2.99524, 1.42582, 1.37328
Dipole moment mu (Debye): 2.015
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1043.5929
Zero-point vibrational energy (Hartree): 0.160963
Internal energy at 0 K (Hartree): -460.151641
Internal energy at 298.15 K (Hartree): -460.143884
Enthalpy at 298.15 K (Hartree): -460.142939
Free energy at 298.15 K (Hartree): -460.184175
Heat capacity at 298.15 K (cal/mol K): 29.607
Atomization energy at 0 K (kcal/mol): -1803.8009758781
Atomization energy at 298.15 K (kcal/mol): -1815.819655755
Atomization enthalpy at 298.15 K (kcal/mol): -1826.487936264
Atomization free energy at 298.15 K (kcal/mol): -1674.4494081631