Molecule SMILES: CC1(CC12COC2)C
Rotational constants A, B, C (GHz): 3.44456, 1.59573, 1.40623
Dipole moment mu (Debye): 1.9751
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 991.0891
Zero-point vibrational energy (Hartree): 0.175901
Internal energy at 0 K (Hartree): -348.973744
Internal energy at 298.15 K (Hartree): -348.965223
Enthalpy at 298.15 K (Hartree): -348.964279
Free energy at 298.15 K (Hartree): -349.006341
Heat capacity at 298.15 K (cal/mol K): 32.049
Atomization energy at 0 K (kcal/mol): -1869.0261438651
Atomization energy at 298.15 K (kcal/mol): -1881.454587119
Atomization enthalpy at 298.15 K (kcal/mol): -1892.717118651
Atomization free energy at 298.15 K (kcal/mol): -1735.9823131941