Molecule SMILES: CC1=CC=C(C=CC1)C
Rotational constants A, B, C (GHz): 3.33813, 1.19376, 0.94527
Dipole moment mu (Debye): 0.3987
Isotropic polarizability alpha (Bohr^3): 97.29
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1316.9491
Zero-point vibrational energy (Hartree): 0.18295
Internal energy at 0 K (Hartree): -349.990728
Internal energy at 298.15 K (Hartree): -349.981808
Enthalpy at 298.15 K (Hartree): -349.980864
Free energy at 298.15 K (Hartree): -350.023862
Heat capacity at 298.15 K (cal/mol K): 34.571
Atomization energy at 0 K (kcal/mol): -2112.511558536
Atomization energy at 298.15 K (kcal/mol): -2125.5794334611
Atomization enthalpy at 298.15 K (kcal/mol): -2137.434333489
Atomization free energy at 298.15 K (kcal/mol): -1970.9336054651