Molecule SMILES: OC1CC11CCOC1
Rotational constants A, B, C (GHz): 3.83685, 1.61346, 1.38951
Dipole moment mu (Debye): 2.4868
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 938.3562
Zero-point vibrational energy (Hartree): 0.154283
Internal energy at 0 K (Hartree): -384.921462
Internal energy at 298.15 K (Hartree): -384.913707
Enthalpy at 298.15 K (Hartree): -384.912763
Free energy at 298.15 K (Hartree): -384.954298
Heat capacity at 298.15 K (cal/mol K): 29.019
Atomization energy at 0 K (kcal/mol): -1699.8854854781
Atomization energy at 298.15 K (kcal/mol): -1711.0168676291
Atomization enthalpy at 298.15 K (kcal/mol): -1721.093407151
Atomization free energy at 298.15 K (kcal/mol): -1580.1065675581