Molecule SMILES: Cc1ccc([nH]1)C(C)C
Rotational constants A, B, C (GHz): 3.61647, 0.98936, 0.83721
Dipole moment mu (Debye): 1.8254
Isotropic polarizability alpha (Bohr^3): 91.35
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1476.5253
Zero-point vibrational energy (Hartree): 0.194113
Internal energy at 0 K (Hartree): -367.269441
Internal energy at 298.15 K (Hartree): -367.259504
Enthalpy at 298.15 K (Hartree): -367.25856
Free energy at 298.15 K (Hartree): -367.304491
Heat capacity at 298.15 K (cal/mol K): 37.066
Atomization energy at 0 K (kcal/mol): -2138.459683195
Atomization energy at 298.15 K (kcal/mol): -2151.7773067021
Atomization enthalpy at 298.15 K (kcal/mol): -2164.225202735
Atomization free energy at 298.15 K (kcal/mol): -1991.0904495631