Molecule SMILES: c1cc(c(nc1)O)O
Rotational constants A, B, C (GHz): 3.41755, 2.36642, 1.39824
Dipole moment mu (Debye): 0.333
Isotropic polarizability alpha (Bohr^3): 63.29
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 810.5025
Zero-point vibrational energy (Hartree): 0.097891
Internal energy at 0 K (Hartree): -398.671774
Internal energy at 298.15 K (Hartree): -398.66546
Enthalpy at 298.15 K (Hartree): -398.664516
Free energy at 298.15 K (Hartree): -398.701938
Heat capacity at 298.15 K (cal/mol K): 24.823
Atomization energy at 0 K (kcal/mol): -1395.2850867701
Atomization energy at 298.15 K (kcal/mol): -1402.8773181611
Atomization enthalpy at 298.15 K (kcal/mol): -1409.988877658
Atomization free energy at 298.15 K (kcal/mol): -1306.948762313