Molecule SMILES: C1CC11OC2COC1C2
Rotational constants A, B, C (GHz): 3.18714, 1.6036, 1.51198
Dipole moment mu (Debye): 1.2302
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 965.1324
Zero-point vibrational energy (Hartree): 0.161306
Internal energy at 0 K (Hartree): -423.010279
Internal energy at 298.15 K (Hartree): -423.003317
Enthalpy at 298.15 K (Hartree): -423.002372
Free energy at 298.15 K (Hartree): -423.041421
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1851.7709013831
Atomization energy at 298.15 K (kcal/mol): -1864.289078424
Atomization enthalpy at 298.15 K (kcal/mol): -1874.957358933
Atomization free energy at 298.15 K (kcal/mol): -1721.801864812