Molecule SMILES: C1C=CCC12CC=CC2
Rotational constants A, B, C (GHz): 3.61511, 1.2567, 1.22935
Dipole moment mu (Debye): 0.1328
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1125.0581
Zero-point vibrational energy (Hartree): 0.184913
Internal energy at 0 K (Hartree): -349.979732
Internal energy at 298.15 K (Hartree): -349.972131
Enthalpy at 298.15 K (Hartree): -349.971187
Free energy at 298.15 K (Hartree): -350.011768
Heat capacity at 298.15 K (cal/mol K): 31.053
Atomization energy at 0 K (kcal/mol): -2105.6114695721
Atomization energy at 298.15 K (kcal/mol): -2119.5070288681
Atomization enthalpy at 298.15 K (kcal/mol): -2131.361928896
Atomization free energy at 298.15 K (kcal/mol): -1963.3445116191