Molecule SMILES: CC12COC(CO1)C2
Rotational constants A, B, C (GHz): 3.36881, 2.28772, 1.94148
Dipole moment mu (Debye): 1.388
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 781.4091
Zero-point vibrational energy (Hartree): 0.155548
Internal energy at 0 K (Hartree): -384.948547
Internal energy at 298.15 K (Hartree): -384.941844
Enthalpy at 298.15 K (Hartree): -384.9409
Free energy at 298.15 K (Hartree): -384.978916
Heat capacity at 298.15 K (cal/mol K): 27.131
Atomization energy at 0 K (kcal/mol): -1716.8815667431
Atomization energy at 298.15 K (kcal/mol): -1728.673088362
Atomization enthalpy at 298.15 K (kcal/mol): -1738.749627884
Atomization free energy at 298.15 K (kcal/mol): -1595.55458412