Molecule SMILES: CC(=O)C12OC1CC2O
Rotational constants A, B, C (GHz): 2.70682, 1.3719, 1.14619
Dipole moment mu (Debye): 3.174
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1118.1971
Zero-point vibrational energy (Hartree): 0.133339
Internal energy at 0 K (Hartree): -458.942045
Internal energy at 298.15 K (Hartree): -458.9332
Enthalpy at 298.15 K (Hartree): -458.932256
Free energy at 298.15 K (Hartree): -458.976064
Heat capacity at 298.15 K (cal/mol K): 32.298
Atomization energy at 0 K (kcal/mol): -1672.6202194281
Atomization energy at 298.15 K (kcal/mol): -1682.179064025
Atomization enthalpy at 298.15 K (kcal/mol): -1691.661980033
Atomization free energy at 298.15 K (kcal/mol): -1557.57146435