Molecule SMILES: CC(C)C1=CC(C)CC1
Rotational constants A, B, C (GHz): 3.23348, 0.89191, 0.85383
Dipole moment mu (Debye): 0.2331
Isotropic polarizability alpha (Bohr^3): 96.2
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1570.3182
Zero-point vibrational energy (Hartree): 0.228652
Internal energy at 0 K (Hartree): -352.388631
Internal energy at 298.15 K (Hartree): -352.378331
Enthalpy at 298.15 K (Hartree): -352.377386
Free energy at 298.15 K (Hartree): -352.423958
Heat capacity at 298.15 K (cal/mol K): 38.936
Atomization energy at 0 K (kcal/mol): -2361.514032335
Atomization energy at 298.15 K (kcal/mol): -2377.2701558161
Atomization enthalpy at 298.15 K (kcal/mol): -2391.496412355
Atomization free energy at 298.15 K (kcal/mol): -2194.5702829571