Molecule SMILES: Cc1ccc(c(c1)C)C
Rotational constants A, B, C (GHz): 2.9475, 1.28324, 0.90907
Dipole moment mu (Debye): 0.3279
Isotropic polarizability alpha (Bohr^3): 95.15
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1337.9447
Zero-point vibrational energy (Hartree): 0.182515
Internal energy at 0 K (Hartree): -350.044901
Internal energy at 298.15 K (Hartree): -350.035433
Enthalpy at 298.15 K (Hartree): -350.034489
Free energy at 298.15 K (Hartree): -350.079764
Heat capacity at 298.15 K (cal/mol K): 35.205
Atomization energy at 0 K (kcal/mol): -2146.505603593
Atomization energy at 298.15 K (kcal/mol): -2159.2296035861
Atomization enthalpy at 298.15 K (kcal/mol): -2171.084503614
Atomization free energy at 298.15 K (kcal/mol): -2006.0126135831