Molecule SMILES: c1c(=O)[nH]ncc(=O)n1
Rotational constants A, B, C (GHz): 3.18792, 1.50115, 1.11479
Dipole moment mu (Debye): 2.3847
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.1032
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 999.9364
Zero-point vibrational energy (Hartree): 0.078583
Internal energy at 0 K (Hartree): -468.814856
Internal energy at 298.15 K (Hartree): -468.807787
Enthalpy at 298.15 K (Hartree): -468.806843
Free energy at 298.15 K (Hartree): -468.846879
Heat capacity at 298.15 K (cal/mol K): 25.731
Atomization energy at 0 K (kcal/mol): -1284.013935872
Atomization energy at 298.15 K (kcal/mol): -1290.2432177151
Atomization enthalpy at 298.15 K (kcal/mol): -1296.761153698
Atomization free energy at 298.15 K (kcal/mol): -1200.471780175