Molecule SMILES: Cc1ccccc1
Rotational constants A, B, C (GHz): 5.55639, 2.51908, 1.75211
Dipole moment mu (Debye): 0.325
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 716.7466
Zero-point vibrational energy (Hartree): 0.127387
Internal energy at 0 K (Hartree): -271.458576
Internal energy at 298.15 K (Hartree): -271.452298
Enthalpy at 298.15 K (Hartree): -271.451354
Free energy at 298.15 K (Hartree): -271.490149
Heat capacity at 298.15 K (cal/mol K): 23.31
Atomization energy at 0 K (kcal/mol): -1586.962730892
Atomization energy at 298.15 K (kcal/mol): -1596.355913113
Atomization enthalpy at 298.15 K (kcal/mol): -1604.654092129
Atomization free energy at 298.15 K (kcal/mol): -1489.401396626