Molecule SMILES: C1=CC=CC=CC=C1
Rotational constants A, B, C (GHz): 2.6947, 2.69469, 1.50588
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 845.6884
Zero-point vibrational energy (Hartree): 0.132277
Internal energy at 0 K (Hartree): -309.473909
Internal energy at 298.15 K (Hartree): -309.467162
Enthalpy at 298.15 K (Hartree): -309.466218
Free energy at 298.15 K (Hartree): -309.504417
Heat capacity at 298.15 K (cal/mol K): 26.578
Atomization energy at 0 K (kcal/mol): -1692.736275441
Atomization energy at 298.15 K (kcal/mol): -1702.724336194
Atomization enthalpy at 298.15 K (kcal/mol): -1711.614883706
Atomization free energy at 298.15 K (kcal/mol): -1585.379525685