Molecule SMILES: c1c(n(cn1)C=O)C=O
Rotational constants A, B, C (GHz): 2.73698, 1.40421, 0.92806
Dipole moment mu (Debye): 1.604
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0904
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1139.2021
Zero-point vibrational energy (Hartree): 0.089792
Internal energy at 0 K (Hartree): -452.803717
Internal energy at 298.15 K (Hartree): -452.796185
Enthalpy at 298.15 K (Hartree): -452.795241
Free energy at 298.15 K (Hartree): -452.83633
Heat capacity at 298.15 K (cal/mol K): 26.271
Atomization energy at 0 K (kcal/mol): -1425.628284465
Atomization energy at 298.15 K (kcal/mol): -1432.456209894
Atomization enthalpy at 298.15 K (kcal/mol): -1439.567141882
Atomization free energy at 298.15 K (kcal/mol): -1336.078985111