Molecule SMILES: CC1OC2C3CC2C1O3
Rotational constants A, B, C (GHz): 3.54856, 1.564, 1.522
Dipole moment mu (Debye): 1.8003
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 960.4824
Zero-point vibrational energy (Hartree): 0.161735
Internal energy at 0 K (Hartree): -423.011342
Internal energy at 298.15 K (Hartree): -423.004563
Enthalpy at 298.15 K (Hartree): -423.003619
Free energy at 298.15 K (Hartree): -423.042184
Heat capacity at 298.15 K (cal/mol K): 28.328
Atomization energy at 0 K (kcal/mol): -1852.4379434501
Atomization energy at 298.15 K (kcal/mol): -1865.0709546381
Atomization enthalpy at 298.15 K (kcal/mol): -1875.739862656
Atomization free energy at 298.15 K (kcal/mol): -1722.2806541791