Molecule SMILES: C(CO)C(=O)CO
Rotational constants A, B, C (GHz): 8.55667, 1.12668, 1.0143
Dipole moment mu (Debye): 2.4739
Isotropic polarizability alpha (Bohr^3): 54.13
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1088.3156
Zero-point vibrational energy (Hartree): 0.12189
Internal energy at 0 K (Hartree): -382.788561
Internal energy at 298.15 K (Hartree): -382.779744
Enthalpy at 298.15 K (Hartree): -382.7788
Free energy at 298.15 K (Hartree): -382.824214
Heat capacity at 298.15 K (cal/mol K): 28.864
Atomization energy at 0 K (kcal/mol): -1384.0037299681
Atomization energy at 298.15 K (kcal/mol): -1391.801784311
Atomization enthalpy at 298.15 K (kcal/mol): -1400.099963327
Atomization free energy at 298.15 K (kcal/mol): -1288.234561406