Molecule SMILES: CCc1ccccc1C
Rotational constants A, B, C (GHz): 2.50492, 1.42147, 0.985
Dipole moment mu (Debye): 0.5061
Isotropic polarizability alpha (Bohr^3): 93.2
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1267.8874
Zero-point vibrational energy (Hartree): 0.183933
Internal energy at 0 K (Hartree): -350.037649
Internal energy at 298.15 K (Hartree): -350.028771
Enthalpy at 298.15 K (Hartree): -350.027827
Free energy at 298.15 K (Hartree): -350.071223
Heat capacity at 298.15 K (cal/mol K): 33.953
Atomization energy at 0 K (kcal/mol): -2141.954908325
Atomization energy at 298.15 K (kcal/mol): -2155.0491386281
Atomization enthalpy at 298.15 K (kcal/mol): -2166.904038656
Atomization free energy at 298.15 K (kcal/mol): -2000.653059214