Molecule SMILES: CC1CC11CCOCC1
Rotational constants A, B, C (GHz): 3.25676, 1.14819, 0.99808
Dipole moment mu (Debye): 1.3168
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1297.5425
Zero-point vibrational energy (Hartree): 0.20733
Internal energy at 0 K (Hartree): -388.293799
Internal energy at 298.15 K (Hartree): -388.285054
Enthalpy at 298.15 K (Hartree): -388.28411
Free energy at 298.15 K (Hartree): -388.32681
Heat capacity at 298.15 K (cal/mol K): 34.675
Atomization energy at 0 K (kcal/mol): -2165.672865998
Atomization energy at 298.15 K (kcal/mol): -2180.6270329771
Atomization enthalpy at 298.15 K (kcal/mol): -2193.667925015
Atomization free energy at 298.15 K (kcal/mol): -2010.3907438761