Molecule SMILES: OC1CCOC11COC1
Rotational constants A, B, C (GHz): 2.56941, 1.57476, 1.18285
Dipole moment mu (Debye): 4.0471
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1082.0824
Zero-point vibrational energy (Hartree): 0.159385
Internal energy at 0 K (Hartree): -460.137187
Internal energy at 298.15 K (Hartree): -460.128692
Enthalpy at 298.15 K (Hartree): -460.127748
Free energy at 298.15 K (Hartree): -460.170875
Heat capacity at 298.15 K (cal/mol K): 31.538
Atomization energy at 0 K (kcal/mol): -1794.7309607921
Atomization energy at 298.15 K (kcal/mol): -1806.286539027
Atomization enthalpy at 298.15 K (kcal/mol): -1816.955447045
Atomization free energy at 298.15 K (kcal/mol): -1666.1035384631