Molecule SMILES: c1c(cc(nc1O)O)N
Rotational constants A, B, C (GHz): 2.00483, 1.80046, 0.94917
Dipole moment mu (Debye): 1.5794
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1152.0452
Zero-point vibrational energy (Hartree): 0.115012
Internal energy at 0 K (Hartree): -454.034137
Internal energy at 298.15 K (Hartree): -454.026535
Enthalpy at 298.15 K (Hartree): -454.025591
Free energy at 298.15 K (Hartree): -454.065804
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1569.876288331
Atomization energy at 298.15 K (kcal/mol): -1578.437393618
Atomization enthalpy at 298.15 K (kcal/mol): -1586.7343176161
Atomization free energy at 298.15 K (kcal/mol): -1466.362403691