Molecule SMILES: CC12OCC3CC1C2O3
Rotational constants A, B, C (GHz): 2.83326, 1.84666, 1.58284
Dipole moment mu (Debye): 1.1864
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 934.382
Zero-point vibrational energy (Hartree): 0.16131
Internal energy at 0 K (Hartree): -423.021356
Internal energy at 298.15 K (Hartree): -423.0142
Enthalpy at 298.15 K (Hartree): -423.013256
Free energy at 298.15 K (Hartree): -423.052511
Heat capacity at 298.15 K (cal/mol K): 29.273
Atomization energy at 0 K (kcal/mol): -1858.7218185761
Atomization energy at 298.15 K (kcal/mol): -1871.1182588711
Atomization enthalpy at 298.15 K (kcal/mol): -1881.787166889
Atomization free energy at 298.15 K (kcal/mol): -1728.7609396221