Molecule SMILES: c1c(=O)c(con1)C=O
Rotational constants A, B, C (GHz): 2.74798, 1.54574, 0.98927
Dipole moment mu (Debye): 1.5614
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0943
HOMO-LUMO gap (Hartree): 0.1674
Electronic spatial extent r2 (Bohr^2): 1066.4789
Zero-point vibrational energy (Hartree): 0.07707
Internal energy at 0 K (Hartree): -472.620561
Internal energy at 298.15 K (Hartree): -472.613362
Enthalpy at 298.15 K (Hartree): -472.612418
Free energy at 298.15 K (Hartree): -472.652712
Heat capacity at 298.15 K (cal/mol K): 25.765
Atomization energy at 0 K (kcal/mol): -1322.9671845561
Atomization energy at 298.15 K (kcal/mol): -1329.115517738
Atomization enthalpy at 298.15 K (kcal/mol): -1335.633453721
Atomization free energy at 298.15 K (kcal/mol): -1239.865540177