Molecule SMILES: CC12COC3OCC1C23
Rotational constants A, B, C (GHz): 2.91338, 1.79255, 1.4249
Dipole moment mu (Debye): 2.8667
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 967.9243
Zero-point vibrational energy (Hartree): 0.161654
Internal energy at 0 K (Hartree): -423.02982
Internal energy at 298.15 K (Hartree): -423.022573
Enthalpy at 298.15 K (Hartree): -423.021628
Free energy at 298.15 K (Hartree): -423.061319
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1864.033054752
Atomization energy at 298.15 K (kcal/mol): -1876.372391728
Atomization enthalpy at 298.15 K (kcal/mol): -1887.040672237
Atomization free energy at 298.15 K (kcal/mol): -1734.288038894