Molecule SMILES: CNc1c(cc([nH]1)O)O
Rotational constants A, B, C (GHz): 2.81101, 1.2191, 0.89741
Dipole moment mu (Debye): 1.7206
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.1656
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1273.5635
Zero-point vibrational energy (Hartree): 0.135126
Internal energy at 0 K (Hartree): -455.154925
Internal energy at 298.15 K (Hartree): -455.145108
Enthalpy at 298.15 K (Hartree): -455.144164
Free energy at 298.15 K (Hartree): -455.189756
Heat capacity at 298.15 K (cal/mol K): 35.235
Atomization energy at 0 K (kcal/mol): -1645.3292255091
Atomization energy at 298.15 K (kcal/mol): -1654.277503849
Atomization enthalpy at 298.15 K (kcal/mol): -1663.760419857
Atomization free energy at 298.15 K (kcal/mol): -1530.429817573