Molecule SMILES: C1CC11C2COC1OC2
Rotational constants A, B, C (GHz): 2.69387, 1.7924, 1.57942
Dipole moment mu (Debye): 2.5426
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 943.745
Zero-point vibrational energy (Hartree): 0.16187
Internal energy at 0 K (Hartree): -423.012862
Internal energy at 298.15 K (Hartree): -423.005865
Enthalpy at 298.15 K (Hartree): -423.004921
Free energy at 298.15 K (Hartree): -423.043992
Heat capacity at 298.15 K (cal/mol K): 28.657
Atomization energy at 0 K (kcal/mol): -1853.3917571301
Atomization energy at 298.15 K (kcal/mol): -1865.887971356
Atomization enthalpy at 298.15 K (kcal/mol): -1876.5568793741
Atomization free energy at 298.15 K (kcal/mol): -1723.4151904511