Molecule SMILES: c1ccccc1
Rotational constants A, B, C (GHz): 5.71227, 5.71175, 2.85601
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 57.28
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 456.6788
Zero-point vibrational energy (Hartree): 0.100175
Internal energy at 0 K (Hartree): -232.164586
Internal energy at 298.15 K (Hartree): -232.160188
Enthalpy at 298.15 K (Hartree): -232.159244
Free energy at 298.15 K (Hartree): -232.192047
Heat capacity at 298.15 K (cal/mol K): 17.214
Atomization energy at 0 K (kcal/mol): -1306.672030844
Atomization energy at 298.15 K (kcal/mol): -1314.578644244
Atomization enthalpy at 298.15 K (kcal/mol): -1321.098462754
Atomization free energy at 298.15 K (kcal/mol): -1229.028459747