Molecule SMILES: c1nc(c(c(=O)o1)O)O
Rotational constants A, B, C (GHz): 2.48947, 1.92314, 1.08498
Dipole moment mu (Debye): 2.9557
Isotropic polarizability alpha (Bohr^3): 62.09
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 984.2331
Zero-point vibrational energy (Hartree): 0.078332
Internal energy at 0 K (Hartree): -509.825143
Internal energy at 298.15 K (Hartree): -509.818054
Enthalpy at 298.15 K (Hartree): -509.817109
Free energy at 298.15 K (Hartree): -509.85667
Heat capacity at 298.15 K (cal/mol K): 26.784
Atomization energy at 0 K (kcal/mol): -1314.6683780311
Atomization energy at 298.15 K (kcal/mol): -1320.885109694
Atomization enthalpy at 298.15 K (kcal/mol): -1327.402418168
Atomization free energy at 298.15 K (kcal/mol): -1230.9191443641