Molecule SMILES: COC1C(CO)C1(C)C
Rotational constants A, B, C (GHz): 1.83319, 1.30734, 0.97337
Dipole moment mu (Debye): 1.6807
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1375.4934
Zero-point vibrational energy (Hartree): 0.202537
Internal energy at 0 K (Hartree): -425.399345
Internal energy at 298.15 K (Hartree): -425.388168
Enthalpy at 298.15 K (Hartree): -425.387224
Free energy at 298.15 K (Hartree): -425.435298
Heat capacity at 298.15 K (cal/mol K): 40.305
Atomization energy at 0 K (kcal/mol): -2095.228078149
Atomization energy at 298.15 K (kcal/mol): -2108.655515731
Atomization enthalpy at 298.15 K (kcal/mol): -2121.696407769
Atomization free energy at 298.15 K (kcal/mol): -1941.5360638331