Molecule SMILES: c1c([nH]c(=O)c(=O)o1)N
Rotational constants A, B, C (GHz): 3.10496, 1.46463, 0.998
Dipole moment mu (Debye): 7.2195
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1080.7766
Zero-point vibrational energy (Hartree): 0.090065
Internal energy at 0 K (Hartree): -489.937352
Internal energy at 298.15 K (Hartree): -489.929675
Enthalpy at 298.15 K (Hartree): -489.928731
Free energy at 298.15 K (Hartree): -489.969667
Heat capacity at 298.15 K (cal/mol K): 28.656
Atomization energy at 0 K (kcal/mol): -1372.809596917
Atomization energy at 298.15 K (kcal/mol): -1379.545906032
Atomization enthalpy at 298.15 K (kcal/mol): -1386.6568380201
Atomization free energy at 298.15 K (kcal/mol): -1282.817276209