Molecule SMILES: Cc1cc(nc(n1)O)O
Rotational constants A, B, C (GHz): 2.05295, 1.82421, 0.9717
Dipole moment mu (Debye): 1.8986
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1146.1582
Zero-point vibrational energy (Hartree): 0.114171
Internal energy at 0 K (Hartree): -454.039148
Internal energy at 298.15 K (Hartree): -454.031393
Enthalpy at 298.15 K (Hartree): -454.030449
Free energy at 298.15 K (Hartree): -454.071664
Heat capacity at 298.15 K (cal/mol K): 29.233
Atomization energy at 0 K (kcal/mol): -1573.0207359301
Atomization energy at 298.15 K (kcal/mol): -1581.48583234
Atomization enthalpy at 298.15 K (kcal/mol): -1589.782756338
Atomization free energy at 298.15 K (kcal/mol): -1470.0396064311