Molecule SMILES: C(=O)c1c(onc1O)N
Rotational constants A, B, C (GHz): 2.60102, 1.65187, 1.01064
Dipole moment mu (Debye): 6.1377
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1061.7381
Zero-point vibrational energy (Hartree): 0.08941
Internal energy at 0 K (Hartree): -489.901948
Internal energy at 298.15 K (Hartree): -489.894264
Enthalpy at 298.15 K (Hartree): -489.89332
Free energy at 298.15 K (Hartree): -489.933978
Heat capacity at 298.15 K (cal/mol K): 28.654
Atomization energy at 0 K (kcal/mol): -1350.5932682811
Atomization energy at 298.15 K (kcal/mol): -1357.325184833
Atomization enthalpy at 298.15 K (kcal/mol): -1364.4361168211
Atomization free energy at 298.15 K (kcal/mol): -1260.422107508