Molecule SMILES: C(=O)c1c(oc(=O)[nH]1)O
Rotational constants A, B, C (GHz): 2.51137, 1.47327, 0.92855
Dipole moment mu (Debye): 3.4451
Isotropic polarizability alpha (Bohr^3): 62.48
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1124.4232
Zero-point vibrational energy (Hartree): 0.077106
Internal energy at 0 K (Hartree): -509.829171
Internal energy at 298.15 K (Hartree): -509.821476
Enthalpy at 298.15 K (Hartree): -509.820532
Free energy at 298.15 K (Hartree): -509.861647
Heat capacity at 298.15 K (cal/mol K): 27.771
Atomization energy at 0 K (kcal/mol): -1317.195984283
Atomization energy at 298.15 K (kcal/mol): -1323.0324454921
Atomization enthalpy at 298.15 K (kcal/mol): -1329.5503814751
Atomization free energy at 298.15 K (kcal/mol): -1234.042256657