Molecule SMILES: CC(=O)C(CO)OC=O
Rotational constants A, B, C (GHz): 2.30519, 1.22638, 0.91717
Dipole moment mu (Debye): 4.968
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1279.9755
Zero-point vibrational energy (Hartree): 0.132287
Internal energy at 0 K (Hartree): -496.131434
Internal energy at 298.15 K (Hartree): -496.121563
Enthalpy at 298.15 K (Hartree): -496.120619
Free energy at 298.15 K (Hartree): -496.166955
Heat capacity at 298.15 K (cal/mol K): 34.234
Atomization energy at 0 K (kcal/mol): -1654.7876686661
Atomization energy at 298.15 K (kcal/mol): -1663.70206152
Atomization enthalpy at 298.15 K (kcal/mol): -1673.1849775281
Atomization free energy at 298.15 K (kcal/mol): -1540.425408434