Molecule SMILES: CC(=O)OCC(=O)CO
Rotational constants A, B, C (GHz): 4.04107, 0.8229, 0.80899
Dipole moment mu (Debye): 3.0886
Isotropic polarizability alpha (Bohr^3): 65.82
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1471.0993
Zero-point vibrational energy (Hartree): 0.132114
Internal energy at 0 K (Hartree): -496.146153
Internal energy at 298.15 K (Hartree): -496.136053
Enthalpy at 298.15 K (Hartree): -496.135108
Free energy at 298.15 K (Hartree): -496.183059
Heat capacity at 298.15 K (cal/mol K): 34.151
Atomization energy at 0 K (kcal/mol): -1664.0239736371
Atomization energy at 298.15 K (kcal/mol): -1672.79466693
Atomization enthalpy at 298.15 K (kcal/mol): -1682.276955429
Atomization free energy at 298.15 K (kcal/mol): -1550.5308133701