Molecule SMILES: CC1CC=C2CC=CC12
Rotational constants A, B, C (GHz): 2.7777, 1.63033, 1.20914
Dipole moment mu (Debye): 0.207
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1097.4411
Zero-point vibrational energy (Hartree): 0.184745
Internal energy at 0 K (Hartree): -349.978986
Internal energy at 298.15 K (Hartree): -349.971203
Enthalpy at 298.15 K (Hartree): -349.970258
Free energy at 298.15 K (Hartree): -350.010921
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -2105.1433478581
Atomization energy at 298.15 K (kcal/mol): -2118.9247005161
Atomization enthalpy at 298.15 K (kcal/mol): -2130.778973035
Atomization free energy at 298.15 K (kcal/mol): -1962.8130114961