Molecule SMILES: COC12CC(C1)C1OC21
Rotational constants A, B, C (GHz): 3.33973, 1.46322, 1.27761
Dipole moment mu (Debye): 2.4844
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1043.5094
Zero-point vibrational energy (Hartree): 0.159841
Internal energy at 0 K (Hartree): -422.965999
Internal energy at 298.15 K (Hartree): -422.958502
Enthalpy at 298.15 K (Hartree): -422.957558
Free energy at 298.15 K (Hartree): -422.997942
Heat capacity at 298.15 K (cal/mol K): 30.146
Atomization energy at 0 K (kcal/mol): -1823.9848028631
Atomization energy at 298.15 K (kcal/mol): -1836.167262589
Atomization enthalpy at 298.15 K (kcal/mol): -1846.836170607
Atomization free energy at 298.15 K (kcal/mol): -1694.5184010011