Molecule SMILES: c1(c([nH]c(=O)[nH]1)O)N
Rotational constants A, B, C (GHz): 3.6413, 1.83171, 1.22916
Dipole moment mu (Debye): 4.5532
Isotropic polarizability alpha (Bohr^3): 56.94
HOMO energy (Hartree): -0.1789
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 898.6122
Zero-point vibrational energy (Hartree): 0.096363
Internal energy at 0 K (Hartree): -431.960013
Internal energy at 298.15 K (Hartree): -431.952291
Enthalpy at 298.15 K (Hartree): -431.951346
Free energy at 298.15 K (Hartree): -431.991595
Heat capacity at 298.15 K (cal/mol K): 28.526
Atomization energy at 0 K (kcal/mol): -1278.606690819
Atomization energy at 298.15 K (kcal/mol): -1285.31413452
Atomization enthalpy at 298.15 K (kcal/mol): -1292.425066508
Atomization free energy at 298.15 K (kcal/mol): -1190.543960286