Molecule SMILES: CC12CC1OCC1OC21
Rotational constants A, B, C (GHz): 2.56491, 1.7626, 1.42306
Dipole moment mu (Debye): 2.508
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 995.8881
Zero-point vibrational energy (Hartree): 0.159799
Internal energy at 0 K (Hartree): -422.995216
Internal energy at 298.15 K (Hartree): -422.98755
Enthalpy at 298.15 K (Hartree): -422.986606
Free energy at 298.15 K (Hartree): -423.026878
Heat capacity at 298.15 K (cal/mol K): 30.744
Atomization energy at 0 K (kcal/mol): -1842.3187333161
Atomization energy at 298.15 K (kcal/mol): -1854.395144021
Atomization enthalpy at 298.15 K (kcal/mol): -1865.064052039
Atomization free energy at 298.15 K (kcal/mol): -1712.676001425