Molecule SMILES: CC1CC(C=C1)C1CC1
Rotational constants A, B, C (GHz): 4.11636, 0.92551, 0.81676
Dipole moment mu (Debye): 0.1772
Isotropic polarizability alpha (Bohr^3): 92.23
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1502.9017
Zero-point vibrational energy (Hartree): 0.206826
Internal energy at 0 K (Hartree): -351.159279
Internal energy at 298.15 K (Hartree): -351.150271
Enthalpy at 298.15 K (Hartree): -351.149327
Free energy at 298.15 K (Hartree): -351.193402
Heat capacity at 298.15 K (cal/mol K): 34.892
Atomization energy at 0 K (kcal/mol): -2217.9362080811
Atomization energy at 298.15 K (kcal/mol): -2232.7259677021
Atomization enthalpy at 298.15 K (kcal/mol): -2245.76685974
Atomization free energy at 298.15 K (kcal/mol): -2063.6078996391