Molecule SMILES: OC1C2OC(CC=O)C12
Rotational constants A, B, C (GHz): 3.29464, 1.0874, 0.98832
Dipole moment mu (Debye): 4.0244
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1219.2993
Zero-point vibrational energy (Hartree): 0.134039
Internal energy at 0 K (Hartree): -458.913972
Internal energy at 298.15 K (Hartree): -458.905572
Enthalpy at 298.15 K (Hartree): -458.904628
Free energy at 298.15 K (Hartree): -458.947924
Heat capacity at 298.15 K (cal/mol K): 30.917
Atomization energy at 0 K (kcal/mol): -1655.0041592711
Atomization energy at 298.15 K (kcal/mol): -1664.842245373
Atomization enthalpy at 298.15 K (kcal/mol): -1674.325161381
Atomization free energy at 298.15 K (kcal/mol): -1539.91336109