Molecule SMILES: c1c([nH]c(=O)n1C=O)N
Rotational constants A, B, C (GHz): 3.72272, 1.23024, 0.92669
Dipole moment mu (Debye): 7.4281
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1165.9292
Zero-point vibrational energy (Hartree): 0.101651
Internal energy at 0 K (Hartree): -470.070833
Internal energy at 298.15 K (Hartree): -470.062658
Enthalpy at 298.15 K (Hartree): -470.061713
Free energy at 298.15 K (Hartree): -470.103561
Heat capacity at 298.15 K (cal/mol K): 29.979
Atomization energy at 0 K (kcal/mol): -1444.299187251
Atomization energy at 298.15 K (kcal/mol): -1451.611549628
Atomization enthalpy at 298.15 K (kcal/mol): -1459.314850112
Atomization free energy at 298.15 K (kcal/mol): -1347.828463627