Molecule SMILES: COC1(C)COCC1O
Rotational constants A, B, C (GHz): 2.04459, 1.54222, 1.28047
Dipole moment mu (Debye): 2.5926
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1135.4237
Zero-point vibrational energy (Hartree): 0.181394
Internal energy at 0 K (Hartree): -461.352874
Internal energy at 298.15 K (Hartree): -461.34321
Enthalpy at 298.15 K (Hartree): -461.342266
Free energy at 298.15 K (Hartree): -461.387324
Heat capacity at 298.15 K (cal/mol K): 35.942
Atomization energy at 0 K (kcal/mol): -1929.7338745611
Atomization energy at 298.15 K (kcal/mol): -1942.3330002631
Atomization enthalpy at 298.15 K (kcal/mol): -1954.187900291
Atomization free energy at 298.15 K (kcal/mol): -1788.213652318