Molecule SMILES: c1concc(=O)c1=O
Rotational constants A, B, C (GHz): 2.7193, 1.68217, 1.03927
Dipole moment mu (Debye): 3.4758
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.1122
HOMO-LUMO gap (Hartree): 0.1512
Electronic spatial extent r2 (Bohr^2): 1024.1331
Zero-point vibrational energy (Hartree): 0.07685
Internal energy at 0 K (Hartree): -472.58847
Internal energy at 298.15 K (Hartree): -472.581203
Enthalpy at 298.15 K (Hartree): -472.580259
Free energy at 298.15 K (Hartree): -472.621889
Heat capacity at 298.15 K (cal/mol K): 25.917
Atomization energy at 0 K (kcal/mol): -1302.829793237
Atomization energy at 298.15 K (kcal/mol): -1308.9354558071
Atomization enthalpy at 298.15 K (kcal/mol): -1315.4533917901
Atomization free energy at 298.15 K (kcal/mol): -1220.5238302701