Molecule SMILES: C(=O)c1c(c(n[nH]1)O)N
Rotational constants A, B, C (GHz): 3.39856, 1.25353, 0.91665
Dipole moment mu (Debye): 2.9151
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.154
Electronic spatial extent r2 (Bohr^2): 1167.0367
Zero-point vibrational energy (Hartree): 0.101636
Internal energy at 0 K (Hartree): -470.033931
Internal energy at 298.15 K (Hartree): -470.02549
Enthalpy at 298.15 K (Hartree): -470.024546
Free energy at 298.15 K (Hartree): -470.066796
Heat capacity at 298.15 K (cal/mol K): 30.784
Atomization energy at 0 K (kcal/mol): -1421.142850133
Atomization energy at 298.15 K (kcal/mol): -1428.288295116
Atomization enthalpy at 298.15 K (kcal/mol): -1435.992223109
Atomization free energy at 298.15 K (kcal/mol): -1324.758095242