Molecule SMILES: c1cc(nc(c1O)N)O
Rotational constants A, B, C (GHz): 3.16916, 1.40387, 0.97356
Dipole moment mu (Debye): 2.2088
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.1864
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1126.3637
Zero-point vibrational energy (Hartree): 0.114332
Internal energy at 0 K (Hartree): -454.021275
Internal energy at 298.15 K (Hartree): -454.013424
Enthalpy at 298.15 K (Hartree): -454.01248
Free energy at 298.15 K (Hartree): -454.053117
Heat capacity at 298.15 K (cal/mol K): 31.051
Atomization energy at 0 K (kcal/mol): -1561.805267573
Atomization energy at 298.15 K (kcal/mol): -1570.210123119
Atomization enthalpy at 298.15 K (kcal/mol): -1578.507047117
Atomization free energy at 298.15 K (kcal/mol): -1458.401197008