Molecule SMILES: CCC1CC=CC1
Rotational constants A, B, C (GHz): 5.87579, 1.74573, 1.43298
Dipole moment mu (Debye): 0.1643
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 894.832
Zero-point vibrational energy (Hartree): 0.172794
Internal energy at 0 K (Hartree): -273.804251
Internal energy at 298.15 K (Hartree): -273.79695
Enthalpy at 298.15 K (Hartree): -273.796006
Free energy at 298.15 K (Hartree): -273.835617
Heat capacity at 298.15 K (cal/mol K): 27.533
Atomization energy at 0 K (kcal/mol): -1803.191664639
Atomization energy at 298.15 K (kcal/mol): -1815.497116129
Atomization enthalpy at 298.15 K (kcal/mol): -1826.167279165
Atomization free energy at 298.15 K (kcal/mol): -1678.758512466