Molecule SMILES: C(c1c(oc(=O)[nH]1)O)O
Rotational constants A, B, C (GHz): 2.44176, 1.3549, 0.90884
Dipole moment mu (Debye): 3.1396
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1195.3449
Zero-point vibrational energy (Hartree): 0.100151
Internal energy at 0 K (Hartree): -511.004307
Internal energy at 298.15 K (Hartree): -510.995568
Enthalpy at 298.15 K (Hartree): -510.994624
Free energy at 298.15 K (Hartree): -511.038345
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -1426.7527805931
Atomization energy at 298.15 K (kcal/mol): -1433.7112278941
Atomization enthalpy at 298.15 K (kcal/mol): -1441.4151558871
Atomization free energy at 298.15 K (kcal/mol): -1331.208260253