Molecule SMILES: C(c1c([nH]c(=O)o1)N)O
Rotational constants A, B, C (GHz): 3.24768, 1.21627, 0.9065
Dipole moment mu (Debye): 4.6783
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1204.1425
Zero-point vibrational energy (Hartree): 0.113441
Internal energy at 0 K (Hartree): -491.125039
Internal energy at 298.15 K (Hartree): -491.116524
Enthalpy at 298.15 K (Hartree): -491.11558
Free energy at 298.15 K (Hartree): -491.158294
Heat capacity at 298.15 K (cal/mol K): 31.291
Atomization energy at 0 K (kcal/mol): -1490.2422586861
Atomization energy at 298.15 K (kcal/mol): -1498.2298207471
Atomization enthalpy at 298.15 K (kcal/mol): -1506.5267447451
Atomization free energy at 298.15 K (kcal/mol): -1387.468834666