Molecule SMILES: c1c([nH]c(=O)c(=O)[nH]1)N
Rotational constants A, B, C (GHz): 3.0985, 1.43311, 0.98257
Dipole moment mu (Debye): 7.5568
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1107.3825
Zero-point vibrational energy (Hartree): 0.103076
Internal energy at 0 K (Hartree): -470.073452
Internal energy at 298.15 K (Hartree): -470.065648
Enthalpy at 298.15 K (Hartree): -470.064704
Free energy at 298.15 K (Hartree): -470.105712
Heat capacity at 298.15 K (cal/mol K): 29.647
Atomization energy at 0 K (kcal/mol): -1445.942633322
Atomization energy at 298.15 K (kcal/mol): -1453.487801538
Atomization enthalpy at 298.15 K (kcal/mol): -1461.191729531
Atomization free energy at 298.15 K (kcal/mol): -1349.178235486