Molecule SMILES: c1cc(=O)n(nc1)C=O
Rotational constants A, B, C (GHz): 2.82646, 1.67801, 1.05292
Dipole moment mu (Debye): 4.5194
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.096
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1032.0246
Zero-point vibrational energy (Hartree): 0.090388
Internal energy at 0 K (Hartree): -452.792816
Internal energy at 298.15 K (Hartree): -452.785729
Enthalpy at 298.15 K (Hartree): -452.784785
Free energy at 298.15 K (Hartree): -452.824748
Heat capacity at 298.15 K (cal/mol K): 25.946
Atomization energy at 0 K (kcal/mol): -1418.787808856
Atomization energy at 298.15 K (kcal/mol): -1425.89497579
Atomization enthalpy at 298.15 K (kcal/mol): -1433.005907778
Atomization free energy at 298.15 K (kcal/mol): -1328.811175873