Molecule SMILES: C(C(=O)C(=O)C=O)O
Rotational constants A, B, C (GHz): 5.28902, 1.14806, 0.94882
Dipole moment mu (Debye): 2.9184
Isotropic polarizability alpha (Bohr^3): 52.49
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.1304
HOMO-LUMO gap (Hartree): 0.1174
Electronic spatial extent r2 (Bohr^2): 1110.1693
Zero-point vibrational energy (Hartree): 0.079307
Internal energy at 0 K (Hartree): -455.613392
Internal energy at 298.15 K (Hartree): -455.604661
Enthalpy at 298.15 K (Hartree): -455.603717
Free energy at 298.15 K (Hartree): -455.64828
Heat capacity at 298.15 K (cal/mol K): 28.121
Atomization energy at 0 K (kcal/mol): -1234.244942064
Atomization energy at 298.15 K (kcal/mol): -1239.431303949
Atomization enthalpy at 298.15 K (kcal/mol): -1245.9498674411
Atomization free energy at 298.15 K (kcal/mol): -1155.354510584