Molecule SMILES: OC12CC1CCOCC2
Rotational constants A, B, C (GHz): 2.45837, 1.55027, 1.16993
Dipole moment mu (Debye): 1.4711
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1122.744
Zero-point vibrational energy (Hartree): 0.183918
Internal energy at 0 K (Hartree): -424.214737
Internal energy at 298.15 K (Hartree): -424.206507
Enthalpy at 298.15 K (Hartree): -424.205563
Free energy at 298.15 K (Hartree): -424.246955
Heat capacity at 298.15 K (cal/mol K): 33.387
Atomization energy at 0 K (kcal/mol): -1979.7275165911
Atomization energy at 298.15 K (kcal/mol): -1993.227117708
Atomization enthalpy at 298.15 K (kcal/mol): -2005.082017736
Atomization free energy at 298.15 K (kcal/mol): -1837.062717932