Molecule SMILES: C(=O)c1c(oc(=O)o1)O
Rotational constants A, B, C (GHz): 2.54128, 1.49445, 0.94105
Dipole moment mu (Debye): 5.5587
Isotropic polarizability alpha (Bohr^3): 58.26
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1101.9048
Zero-point vibrational energy (Hartree): 0.064399
Internal energy at 0 K (Hartree): -529.691225
Internal energy at 298.15 K (Hartree): -529.683758
Enthalpy at 298.15 K (Hartree): -529.682814
Free energy at 298.15 K (Hartree): -529.72362
Heat capacity at 298.15 K (cal/mol K): 26.373
Atomization energy at 0 K (kcal/mol): -1242.9045662641
Atomization energy at 298.15 K (kcal/mol): -1247.995546781
Atomization enthalpy at 298.15 K (kcal/mol): -1253.920486759
Atomization free energy at 298.15 K (kcal/mol): -1166.4375745421