Molecule SMILES: C(c1c([nH]c(=O)[nH]1)O)O
Rotational constants A, B, C (GHz): 2.38602, 1.3438, 0.89911
Dipole moment mu (Debye): 3.8404
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1219.8982
Zero-point vibrational energy (Hartree): 0.112556
Internal energy at 0 K (Hartree): -491.127119
Internal energy at 298.15 K (Hartree): -491.118217
Enthalpy at 298.15 K (Hartree): -491.117273
Free energy at 298.15 K (Hartree): -491.160975
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -1491.5474774061
Atomization energy at 298.15 K (kcal/mol): -1499.292193484
Atomization enthalpy at 298.15 K (kcal/mol): -1507.5891174821
Atomization free energy at 298.15 K (kcal/mol): -1389.1511862951