Molecule SMILES: C(=O)c1c(c([nH]n1)O)O
Rotational constants A, B, C (GHz): 3.40131, 1.23736, 0.90862
Dipole moment mu (Debye): 5.0791
Isotropic polarizability alpha (Bohr^3): 64.19
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1159.5088
Zero-point vibrational energy (Hartree): 0.088673
Internal energy at 0 K (Hartree): -489.89379
Internal energy at 298.15 K (Hartree): -489.885408
Enthalpy at 298.15 K (Hartree): -489.884464
Free energy at 298.15 K (Hartree): -489.926947
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1345.4740498591
Atomization energy at 298.15 K (kcal/mol): -1351.767965129
Atomization enthalpy at 298.15 K (kcal/mol): -1358.878897117
Atomization free energy at 298.15 K (kcal/mol): -1256.010091729