Molecule SMILES: c1c([nH]cnc1=O)O
Rotational constants A, B, C (GHz): 4.13145, 1.89334, 1.29834
Dipole moment mu (Debye): 6.992
Isotropic polarizability alpha (Bohr^3): 59.01
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 842.5069
Zero-point vibrational energy (Hartree): 0.085934
Internal energy at 0 K (Hartree): -414.718012
Internal energy at 298.15 K (Hartree): -414.711614
Enthalpy at 298.15 K (Hartree): -414.71067
Free energy at 298.15 K (Hartree): -414.748578
Heat capacity at 298.15 K (cal/mol K): 24.167
Atomization energy at 0 K (kcal/mol): -1275.6956765681
Atomization energy at 298.15 K (kcal/mol): -1282.34601695
Atomization enthalpy at 298.15 K (kcal/mol): -1288.864580442
Atomization free energy at 298.15 K (kcal/mol): -1193.988984696