Molecule SMILES: C(c1c([nH]c(=O)[nH]1)N)O
Rotational constants A, B, C (GHz): 3.28154, 1.17766, 0.89037
Dipole moment mu (Debye): 3.567
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.1757
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1235.4297
Zero-point vibrational energy (Hartree): 0.125596
Internal energy at 0 K (Hartree): -471.250934
Internal energy at 298.15 K (Hartree): -471.241924
Enthalpy at 298.15 K (Hartree): -471.24098
Free energy at 298.15 K (Hartree): -471.284657
Heat capacity at 298.15 K (cal/mol K): 32.975
Atomization energy at 0 K (kcal/mol): -1556.971565746
Atomization energy at 298.15 K (kcal/mol): -1565.537063596
Atomization enthalpy at 298.15 K (kcal/mol): -1574.426983599
Atomization free energy at 298.15 K (kcal/mol): -1447.754251805