Molecule SMILES: C1CC1C1=CC2CC2C1
Rotational constants A, B, C (GHz): 4.35215, 1.02715, 0.96242
Dipole moment mu (Debye): 0.334
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1314.638
Zero-point vibrational energy (Hartree): 0.184466
Internal energy at 0 K (Hartree): -349.943388
Internal energy at 298.15 K (Hartree): -349.935482
Enthalpy at 298.15 K (Hartree): -349.934538
Free energy at 298.15 K (Hartree): -349.976103
Heat capacity at 298.15 K (cal/mol K): 31.808
Atomization energy at 0 K (kcal/mol): -2082.8052824761
Atomization energy at 298.15 K (kcal/mol): -2096.5094515271
Atomization enthalpy at 298.15 K (kcal/mol): -2108.364351555
Atomization free energy at 298.15 K (kcal/mol): -1940.9644031341