Molecule SMILES: c1c(con1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.29147, 1.30861, 0.93634
Dipole moment mu (Debye): 1.2745
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.113
HOMO-LUMO gap (Hartree): 0.156
Electronic spatial extent r2 (Bohr^2): 1117.4774
Zero-point vibrational energy (Hartree): 0.076938
Internal energy at 0 K (Hartree): -472.630791
Internal energy at 298.15 K (Hartree): -472.623437
Enthalpy at 298.15 K (Hartree): -472.622493
Free energy at 298.15 K (Hartree): -472.663465
Heat capacity at 298.15 K (cal/mol K): 25.634
Atomization energy at 0 K (kcal/mol): -1329.3866016261
Atomization energy at 298.15 K (kcal/mol): -1335.4376709131
Atomization enthalpy at 298.15 K (kcal/mol): -1341.9556068961
Atomization free energy at 298.15 K (kcal/mol): -1246.613144454