Molecule SMILES: c1cc(c(=O)oc1)C=O
Rotational constants A, B, C (GHz): 3.20277, 1.49198, 1.01783
Dipole moment mu (Debye): 6.6486
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0925
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 1062.9329
Zero-point vibrational energy (Hartree): 0.089254
Internal energy at 0 K (Hartree): -456.628123
Internal energy at 298.15 K (Hartree): -456.620881
Enthalpy at 298.15 K (Hartree): -456.619937
Free energy at 298.15 K (Hartree): -456.660314
Heat capacity at 298.15 K (cal/mol K): 26.473
Atomization energy at 0 K (kcal/mol): -1476.3165789581
Atomization energy at 298.15 K (kcal/mol): -1483.3271095061
Atomization enthalpy at 298.15 K (kcal/mol): -1490.438041494
Atomization free energy at 298.15 K (kcal/mol): -1386.8626609721