Molecule SMILES: CC(=O)C12COCC1O2
Rotational constants A, B, C (GHz): 3.33729, 1.33179, 1.09132
Dipole moment mu (Debye): 2.403
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1114.8453
Zero-point vibrational energy (Hartree): 0.13452
Internal energy at 0 K (Hartree): -458.964277
Internal energy at 298.15 K (Hartree): -458.955897
Enthalpy at 298.15 K (Hartree): -458.954953
Free energy at 298.15 K (Hartree): -458.997748
Heat capacity at 298.15 K (cal/mol K): 30.515
Atomization energy at 0 K (kcal/mol): -1686.5709995161
Atomization energy at 298.15 K (kcal/mol): -1696.4216357981
Atomization enthalpy at 298.15 K (kcal/mol): -1705.904551806
Atomization free energy at 298.15 K (kcal/mol): -1571.1783695061