Molecule SMILES: Cc1cncc(c1O)O
Rotational constants A, B, C (GHz): 2.33978, 1.82632, 1.03233
Dipole moment mu (Debye): 4.3085
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1098.5621
Zero-point vibrational energy (Hartree): 0.124959
Internal energy at 0 K (Hartree): -437.953087
Internal energy at 298.15 K (Hartree): -437.944858
Enthalpy at 298.15 K (Hartree): -437.943913
Free energy at 298.15 K (Hartree): -437.985494
Heat capacity at 298.15 K (cal/mol K): 31.245
Atomization energy at 0 K (kcal/mol): -1667.6208552251
Atomization energy at 298.15 K (kcal/mol): -1676.677692622
Atomization enthalpy at 298.15 K (kcal/mol): -1685.566985116
Atomization free energy at 298.15 K (kcal/mol): -1558.193953278