Molecule SMILES: c1cc(nnc1O)O
Rotational constants A, B, C (GHz): 5.86334, 1.6105, 1.26346
Dipole moment mu (Debye): 1.4255
Isotropic polarizability alpha (Bohr^3): 59.64
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 865.9959
Zero-point vibrational energy (Hartree): 0.085659
Internal energy at 0 K (Hartree): -414.695732
Internal energy at 298.15 K (Hartree): -414.689624
Enthalpy at 298.15 K (Hartree): -414.688679
Free energy at 298.15 K (Hartree): -414.725833
Heat capacity at 298.15 K (cal/mol K): 23.767
Atomization energy at 0 K (kcal/mol): -1261.714776048
Atomization energy at 298.15 K (kcal/mol): -1268.54709404
Atomization enthalpy at 298.15 K (kcal/mol): -1275.065030023
Atomization free energy at 298.15 K (kcal/mol): -1179.716292491