Molecule SMILES: CCc1ccc(cc1)C
Rotational constants A, B, C (GHz): 4.34999, 0.93565, 0.83164
Dipole moment mu (Debye): 0.078
Isotropic polarizability alpha (Bohr^3): 94.87
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1481.1099
Zero-point vibrational energy (Hartree): 0.183415
Internal energy at 0 K (Hartree): -350.040171
Internal energy at 298.15 K (Hartree): -350.030899
Enthalpy at 298.15 K (Hartree): -350.029955
Free energy at 298.15 K (Hartree): -350.07597
Heat capacity at 298.15 K (cal/mol K): 34.108
Atomization energy at 0 K (kcal/mol): -2143.537486023
Atomization energy at 298.15 K (kcal/mol): -2156.3844777801
Atomization enthalpy at 298.15 K (kcal/mol): -2168.239377808
Atomization free energy at 298.15 K (kcal/mol): -2003.631844437