Molecule SMILES: c1c(c(=O)c(n[nH]1)O)N
Rotational constants A, B, C (GHz): 2.47958, 1.84065, 1.05761
Dipole moment mu (Debye): 5.5877
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1038.3187
Zero-point vibrational energy (Hartree): 0.10316
Internal energy at 0 K (Hartree): -470.03579
Internal energy at 298.15 K (Hartree): -470.028168
Enthalpy at 298.15 K (Hartree): -470.027224
Free energy at 298.15 K (Hartree): -470.067549
Heat capacity at 298.15 K (cal/mol K): 29.707
Atomization energy at 0 K (kcal/mol): -1422.309389364
Atomization energy at 298.15 K (kcal/mol): -1429.968764218
Atomization enthalpy at 298.15 K (kcal/mol): -1437.672692211
Atomization free energy at 298.15 K (kcal/mol): -1325.230609519