Molecule SMILES: c1c(c(no1)O)C=O
Rotational constants A, B, C (GHz): 3.61874, 1.87164, 1.23361
Dipole moment mu (Debye): 1.7746
Isotropic polarizability alpha (Bohr^3): 54.61
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 867.0789
Zero-point vibrational energy (Hartree): 0.072257
Internal energy at 0 K (Hartree): -434.539298
Internal energy at 298.15 K (Hartree): -434.53278
Enthalpy at 298.15 K (Hartree): -434.531835
Free energy at 298.15 K (Hartree): -434.570275
Heat capacity at 298.15 K (cal/mol K): 23.279
Atomization energy at 0 K (kcal/mol): -1175.821971637
Atomization energy at 298.15 K (kcal/mol): -1181.508458195
Atomization enthalpy at 298.15 K (kcal/mol): -1187.433398173
Atomization free energy at 298.15 K (kcal/mol): -1101.110750097