Molecule SMILES: OC1C=CC=CC=C1
Rotational constants A, B, C (GHz): 2.89317, 2.33825, 1.69637
Dipole moment mu (Debye): 1.6141
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 814.5466
Zero-point vibrational energy (Hartree): 0.13268
Internal energy at 0 K (Hartree): -346.615612
Internal energy at 298.15 K (Hartree): -346.608675
Enthalpy at 298.15 K (Hartree): -346.607731
Free energy at 298.15 K (Hartree): -346.646592
Heat capacity at 298.15 K (cal/mol K): 27.024
Atomization energy at 0 K (kcal/mol): -1644.980330505
Atomization energy at 298.15 K (kcal/mol): -1654.8485370391
Atomization enthalpy at 298.15 K (kcal/mol): -1663.739084551
Atomization free energy at 298.15 K (kcal/mol): -1537.663741325