Molecule SMILES: C1OC(=O)C(=O)C(=O)O1
Rotational constants A, B, C (GHz): 2.51021, 1.82329, 1.13483
Dipole moment mu (Debye): 3.9637
Isotropic polarizability alpha (Bohr^3): 52.41
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.1363
HOMO-LUMO gap (Hartree): 0.1482
Electronic spatial extent r2 (Bohr^2): 963.0814
Zero-point vibrational energy (Hartree): 0.065198
Internal energy at 0 K (Hartree): -529.683667
Internal energy at 298.15 K (Hartree): -529.676417
Enthalpy at 298.15 K (Hartree): -529.675473
Free energy at 298.15 K (Hartree): -529.716131
Heat capacity at 298.15 K (cal/mol K): 25.353
Atomization energy at 0 K (kcal/mol): -1238.1618532421
Atomization energy at 298.15 K (kcal/mol): -1243.389003212
Atomization enthalpy at 298.15 K (kcal/mol): -1249.31394319
Atomization free energy at 298.15 K (kcal/mol): -1161.7381596411