Molecule SMILES: Cn1c(=O)c(=O)[nH]cn1
Rotational constants A, B, C (GHz): 2.55371, 1.86773, 1.08606
Dipole moment mu (Debye): 4.8744
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1025.5954
Zero-point vibrational energy (Hartree): 0.102169
Internal energy at 0 K (Hartree): -470.055362
Internal energy at 298.15 K (Hartree): -470.047452
Enthalpy at 298.15 K (Hartree): -470.046508
Free energy at 298.15 K (Hartree): -470.088779
Heat capacity at 298.15 K (cal/mol K): 28.163
Atomization energy at 0 K (kcal/mol): -1434.590995512
Atomization energy at 298.15 K (kcal/mol): -1442.069647774
Atomization enthalpy at 298.15 K (kcal/mol): -1449.773575767
Atomization free energy at 298.15 K (kcal/mol): -1338.552625589