Molecule SMILES: c1c(c([nH]c1O)O)N
Rotational constants A, B, C (GHz): 3.72132, 1.71506, 1.18065
Dipole moment mu (Debye): 0.5265
Isotropic polarizability alpha (Bohr^3): 60.51
HOMO energy (Hartree): -0.1588
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 942.9464
Zero-point vibrational energy (Hartree): 0.107097
Internal energy at 0 K (Hartree): -415.872417
Internal energy at 298.15 K (Hartree): -415.864174
Enthalpy at 298.15 K (Hartree): -415.86323
Free energy at 298.15 K (Hartree): -415.904386
Heat capacity at 298.15 K (cal/mol K): 30.5
Atomization energy at 0 K (kcal/mol): -1372.243583799
Atomization energy at 298.15 K (kcal/mol): -1379.513275564
Atomization enthalpy at 298.15 K (kcal/mol): -1387.217831066
Atomization free energy at 298.15 K (kcal/mol): -1278.046325282