Molecule SMILES: CC1OC2CC(O1)C2O
Rotational constants A, B, C (GHz): 2.77131, 1.56664, 1.48131
Dipole moment mu (Debye): 1.9325
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 996.6836
Zero-point vibrational energy (Hartree): 0.159563
Internal energy at 0 K (Hartree): -460.138651
Internal energy at 298.15 K (Hartree): -460.130601
Enthalpy at 298.15 K (Hartree): -460.129657
Free energy at 298.15 K (Hartree): -460.170984
Heat capacity at 298.15 K (cal/mol K): 31.735
Atomization energy at 0 K (kcal/mol): -1795.6496339681
Atomization energy at 298.15 K (kcal/mol): -1807.4844537081
Atomization enthalpy at 298.15 K (kcal/mol): -1818.1533617261
Atomization free energy at 298.15 K (kcal/mol): -1666.1719369441