Molecule SMILES: CC12COC1C1OC1C2
Rotational constants A, B, C (GHz): 2.69341, 1.83213, 1.42388
Dipole moment mu (Debye): 3.0379
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 971.7903
Zero-point vibrational energy (Hartree): 0.160356
Internal energy at 0 K (Hartree): -422.999672
Internal energy at 298.15 K (Hartree): -422.992288
Enthalpy at 298.15 K (Hartree): -422.991344
Free energy at 298.15 K (Hartree): -423.031123
Heat capacity at 298.15 K (cal/mol K): 29.754
Atomization energy at 0 K (kcal/mol): -1845.11491342
Atomization energy at 298.15 K (kcal/mol): -1857.368281663
Atomization enthalpy at 298.15 K (kcal/mol): -1868.0371896811
Atomization free energy at 298.15 K (kcal/mol): -1715.33977713