Molecule SMILES: C1CC2OC3CC2C1O3
Rotational constants A, B, C (GHz): 2.87103, 2.04167, 1.76425
Dipole moment mu (Debye): 2.2076
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 867.7024
Zero-point vibrational energy (Hartree): 0.164149
Internal energy at 0 K (Hartree): -423.058259
Internal energy at 298.15 K (Hartree): -423.052116
Enthalpy at 298.15 K (Hartree): -423.051172
Free energy at 298.15 K (Hartree): -423.088599
Heat capacity at 298.15 K (cal/mol K): 26.354
Atomization energy at 0 K (kcal/mol): -1881.8787832031
Atomization energy at 298.15 K (kcal/mol): -1894.910890115
Atomization enthalpy at 298.15 K (kcal/mol): -1905.579798133
Atomization free energy at 298.15 K (kcal/mol): -1751.406484414