Molecule SMILES: C1C=CC=CC=C1
Rotational constants A, B, C (GHz): 3.68971, 3.68083, 2.01651
Dipole moment mu (Debye): 0.2872
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 652.0585
Zero-point vibrational energy (Hartree): 0.127757
Internal energy at 0 K (Hartree): -271.401725
Internal energy at 298.15 K (Hartree): -271.395977
Enthalpy at 298.15 K (Hartree): -271.395033
Free energy at 298.15 K (Hartree): -271.430862
Heat capacity at 298.15 K (cal/mol K): 22.895
Atomization energy at 0 K (kcal/mol): -1551.288216733
Atomization energy at 298.15 K (kcal/mol): -1561.0139787241
Atomization enthalpy at 298.15 K (kcal/mol): -1569.31215774
Atomization free energy at 298.15 K (kcal/mol): -1452.198270543