Molecule SMILES: C1OC2CC1OCOC2
Rotational constants A, B, C (GHz): 2.3646, 2.03363, 1.52999
Dipole moment mu (Debye): 2.2537
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 935.6003
Zero-point vibrational energy (Hartree): 0.162691
Internal energy at 0 K (Hartree): -460.162375
Internal energy at 298.15 K (Hartree): -460.155346
Enthalpy at 298.15 K (Hartree): -460.154402
Free energy at 298.15 K (Hartree): -460.193719
Heat capacity at 298.15 K (cal/mol K): 28.313
Atomization energy at 0 K (kcal/mol): -1810.5366574841
Atomization energy at 298.15 K (kcal/mol): -1823.0121639131
Atomization enthalpy at 298.15 K (kcal/mol): -1833.6810719311
Atomization free energy at 298.15 K (kcal/mol): -1680.4383540591