Molecule SMILES: CC1=CC=CC(=CC1)C
Rotational constants A, B, C (GHz): 2.96522, 1.24635, 0.98205
Dipole moment mu (Debye): 0.4938
Isotropic polarizability alpha (Bohr^3): 96.22
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1295.1077
Zero-point vibrational energy (Hartree): 0.183041
Internal energy at 0 K (Hartree): -349.990507
Internal energy at 298.15 K (Hartree): -349.981602
Enthalpy at 298.15 K (Hartree): -349.980658
Free energy at 298.15 K (Hartree): -350.023602
Heat capacity at 298.15 K (cal/mol K): 34.566
Atomization energy at 0 K (kcal/mol): -2112.372879047
Atomization energy at 298.15 K (kcal/mol): -2125.4501666071
Atomization enthalpy at 298.15 K (kcal/mol): -2137.305066635
Atomization free energy at 298.15 K (kcal/mol): -1970.770453125