Molecule SMILES: CC1OC(C)C(O1)C=O
Rotational constants A, B, C (GHz): 2.00021, 1.59121, 1.01024
Dipole moment mu (Debye): 2.4644
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1220.8182
Zero-point vibrational energy (Hartree): 0.156826
Internal energy at 0 K (Hartree): -460.181208
Internal energy at 298.15 K (Hartree): -460.171813
Enthalpy at 298.15 K (Hartree): -460.170868
Free energy at 298.15 K (Hartree): -460.216417
Heat capacity at 298.15 K (cal/mol K): 33.474
Atomization energy at 0 K (kcal/mol): -1822.3545344811
Atomization energy at 298.15 K (kcal/mol): -1833.3453546161
Atomization enthalpy at 298.15 K (kcal/mol): -1844.013635125
Atomization free energy at 298.15 K (kcal/mol): -1694.6815533411