Molecule SMILES: CC1C(O)COC1=O
Rotational constants A, B, C (GHz): 2.69988, 2.30696, 1.48628
Dipole moment mu (Debye): 5.0341
Isotropic polarizability alpha (Bohr^3): 60.39
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 861.3009
Zero-point vibrational energy (Hartree): 0.130539
Internal energy at 0 K (Hartree): -420.922772
Internal energy at 298.15 K (Hartree): -420.915047
Enthalpy at 298.15 K (Hartree): -420.914103
Free energy at 298.15 K (Hartree): -420.954762
Heat capacity at 298.15 K (cal/mol K): 28.398
Atomization energy at 0 K (kcal/mol): -1564.3742894191
Atomization energy at 298.15 K (kcal/mol): -1573.746763843
Atomization enthalpy at 298.15 K (kcal/mol): -1582.637311355
Atomization free energy at 298.15 K (kcal/mol): -1457.179436985