Molecule SMILES: C(C(C=O)(C=O)O)O
Rotational constants A, B, C (GHz): 2.75045, 1.75228, 1.48619
Dipole moment mu (Debye): 1.2583
Isotropic polarizability alpha (Bohr^3): 54.64
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 883.8239
Zero-point vibrational energy (Hartree): 0.103849
Internal energy at 0 K (Hartree): -456.81527
Internal energy at 298.15 K (Hartree): -456.806773
Enthalpy at 298.15 K (Hartree): -456.805829
Free energy at 298.15 K (Hartree): -456.848507
Heat capacity at 298.15 K (cal/mol K): 29.559
Atomization energy at 0 K (kcal/mol): -1360.5825840521
Atomization energy at 298.15 K (kcal/mol): -1367.692888531
Atomization enthalpy at 298.15 K (kcal/mol): -1375.397444033
Atomization free energy at 298.15 K (kcal/mol): -1267.285173441