Molecule SMILES: Cc1c(=O)[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 3.21805, 1.44323, 1.0025
Dipole moment mu (Debye): 1.7542
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1097.5097
Zero-point vibrational energy (Hartree): 0.102478
Internal energy at 0 K (Hartree): -470.082905
Internal energy at 298.15 K (Hartree): -470.075161
Enthalpy at 298.15 K (Hartree): -470.074217
Free energy at 298.15 K (Hartree): -470.115369
Heat capacity at 298.15 K (cal/mol K): 28.508
Atomization energy at 0 K (kcal/mol): -1451.874475899
Atomization energy at 298.15 K (kcal/mol): -1459.457294655
Atomization enthalpy at 298.15 K (kcal/mol): -1467.161222648
Atomization free energy at 298.15 K (kcal/mol): -1355.238089899