Molecule SMILES: Cc1c(nc(o1)O)O
Rotational constants A, B, C (GHz): 3.56561, 1.88936, 1.24457
Dipole moment mu (Debye): 1.1138
Isotropic polarizability alpha (Bohr^3): 56.88
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 903.022
Zero-point vibrational energy (Hartree): 0.095405
Internal energy at 0 K (Hartree): -435.780618
Internal energy at 298.15 K (Hartree): -435.773197
Enthalpy at 298.15 K (Hartree): -435.772253
Free energy at 298.15 K (Hartree): -435.81212
Heat capacity at 298.15 K (cal/mol K): 27.032
Atomization energy at 0 K (kcal/mol): -1326.9098236031
Atomization energy at 298.15 K (kcal/mol): -1333.806775022
Atomization enthalpy at 298.15 K (kcal/mol): -1340.918334519
Atomization free energy at 298.15 K (kcal/mol): -1239.157082516