Molecule SMILES: C1C=CC=CC(=C1)C=O
Rotational constants A, B, C (GHz): 3.38533, 1.24062, 0.96767
Dipole moment mu (Debye): 3.4528
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1193.8167
Zero-point vibrational energy (Hartree): 0.137287
Internal energy at 0 K (Hartree): -384.725879
Internal energy at 298.15 K (Hartree): -384.71823
Enthalpy at 298.15 K (Hartree): -384.717286
Free energy at 298.15 K (Hartree): -384.758005
Heat capacity at 298.15 K (cal/mol K): 29.465
Atomization energy at 0 K (kcal/mol): -1810.3258144601
Atomization energy at 298.15 K (kcal/mol): -1820.6364148391
Atomization enthalpy at 298.15 K (kcal/mol): -1830.119330847
Atomization free energy at 298.15 K (kcal/mol): -1694.6012321891