Molecule SMILES: C(=O)c1c([nH]c(=O)[nH]1)N
Rotational constants A, B, C (GHz): 2.43546, 1.46053, 0.91418
Dipole moment mu (Debye): 6.015
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1170.0713
Zero-point vibrational energy (Hartree): 0.102168
Internal energy at 0 K (Hartree): -470.080804
Internal energy at 298.15 K (Hartree): -470.072629
Enthalpy at 298.15 K (Hartree): -470.071685
Free energy at 298.15 K (Hartree): -470.113533
Heat capacity at 298.15 K (cal/mol K): 30.256
Atomization energy at 0 K (kcal/mol): -1450.55607949
Atomization energy at 298.15 K (kcal/mol): -1457.868441867
Atomization enthalpy at 298.15 K (kcal/mol): -1465.57236986
Atomization free energy at 298.15 K (kcal/mol): -1354.085983375