Molecule SMILES: CC(O)C(=O)CO
Rotational constants A, B, C (GHz): 4.84899, 1.73711, 1.36438
Dipole moment mu (Debye): 1.731
Isotropic polarizability alpha (Bohr^3): 53.94
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 864.0085
Zero-point vibrational energy (Hartree): 0.122466
Internal energy at 0 K (Hartree): -382.804482
Internal energy at 298.15 K (Hartree): -382.796345
Enthalpy at 298.15 K (Hartree): -382.795401
Free energy at 298.15 K (Hartree): -382.83716
Heat capacity at 298.15 K (cal/mol K): 28.54
Atomization energy at 0 K (kcal/mol): -1393.9943007571
Atomization energy at 298.15 K (kcal/mol): -1402.21906122
Atomization enthalpy at 298.15 K (kcal/mol): -1410.517240236
Atomization free energy at 298.15 K (kcal/mol): -1296.35829292