Molecule SMILES: Cc1ncc(c(n1)O)O
Rotational constants A, B, C (GHz): 3.22791, 1.41028, 0.98746
Dipole moment mu (Debye): 2.3304
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1134.4586
Zero-point vibrational energy (Hartree): 0.113328
Internal energy at 0 K (Hartree): -454.020906
Internal energy at 298.15 K (Hartree): -454.012849
Enthalpy at 298.15 K (Hartree): -454.011905
Free energy at 298.15 K (Hartree): -454.053858
Heat capacity at 298.15 K (cal/mol K): 29.985
Atomization energy at 0 K (kcal/mol): -1561.5737167521
Atomization energy at 298.15 K (kcal/mol): -1569.849305444
Atomization enthalpy at 298.15 K (kcal/mol): -1578.146229442
Atomization free energy at 298.15 K (kcal/mol): -1458.866181177