Molecule SMILES: c1c(=O)nc[nH]c(=O)n1
Rotational constants A, B, C (GHz): 3.1015, 1.5464, 1.17929
Dipole moment mu (Debye): 3.9194
Isotropic polarizability alpha (Bohr^3): 64.36
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0876
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 972.1898
Zero-point vibrational energy (Hartree): 0.07906
Internal energy at 0 K (Hartree): -468.85433
Internal energy at 298.15 K (Hartree): -468.847341
Enthalpy at 298.15 K (Hartree): -468.846397
Free energy at 298.15 K (Hartree): -468.886263
Heat capacity at 298.15 K (cal/mol K): 25.407
Atomization energy at 0 K (kcal/mol): -1308.784226138
Atomization energy at 298.15 K (kcal/mol): -1315.063708701
Atomization enthalpy at 298.15 K (kcal/mol): -1321.581644684
Atomization free energy at 298.15 K (kcal/mol): -1225.185594631