Molecule SMILES: CC(=O)C1OCC11CO1
Rotational constants A, B, C (GHz): 2.60709, 1.46103, 1.06139
Dipole moment mu (Debye): 2.2955
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1134.306
Zero-point vibrational energy (Hartree): 0.132899
Internal energy at 0 K (Hartree): -458.932302
Internal energy at 298.15 K (Hartree): -458.923422
Enthalpy at 298.15 K (Hartree): -458.922477
Free energy at 298.15 K (Hartree): -458.967023
Heat capacity at 298.15 K (cal/mol K): 31.604
Atomization energy at 0 K (kcal/mol): -1666.5063992411
Atomization energy at 298.15 K (kcal/mol): -1676.0432810231
Atomization enthalpy at 298.15 K (kcal/mol): -1685.5255695221
Atomization free energy at 298.15 K (kcal/mol): -1551.898155481