Molecule SMILES: C1CC1C1=CC2CC1C2
Rotational constants A, B, C (GHz): 3.86559, 1.1465, 1.11156
Dipole moment mu (Debye): 0.3872
Isotropic polarizability alpha (Bohr^3): 89.62
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1210.6147
Zero-point vibrational energy (Hartree): 0.184902
Internal energy at 0 K (Hartree): -349.912041
Internal energy at 298.15 K (Hartree): -349.904535
Enthalpy at 298.15 K (Hartree): -349.90359
Free energy at 298.15 K (Hartree): -349.944157
Heat capacity at 298.15 K (cal/mol K): 30.874
Atomization energy at 0 K (kcal/mol): -2063.134757853
Atomization energy at 298.15 K (kcal/mol): -2077.0899305041
Atomization enthalpy at 298.15 K (kcal/mol): -2088.944203023
Atomization free energy at 298.15 K (kcal/mol): -1920.9180006201