Molecule SMILES: CC(C)c1ccccc1
Rotational constants A, B, C (GHz): 3.35292, 1.07648, 0.99038
Dipole moment mu (Debye): 0.2793
Isotropic polarizability alpha (Bohr^3): 92.54
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1323.5036
Zero-point vibrational energy (Hartree): 0.18424
Internal energy at 0 K (Hartree): -350.034714
Internal energy at 298.15 K (Hartree): -350.026016
Enthalpy at 298.15 K (Hartree): -350.025072
Free energy at 298.15 K (Hartree): -350.068341
Heat capacity at 298.15 K (cal/mol K): 33.58
Atomization energy at 0 K (kcal/mol): -2140.1131694101
Atomization energy at 298.15 K (kcal/mol): -2153.3203513331
Atomization enthalpy at 298.15 K (kcal/mol): -2165.175251361
Atomization free energy at 298.15 K (kcal/mol): -1998.844578276