Molecule SMILES: CC1=CC2CCC1CC2
Rotational constants A, B, C (GHz): 2.45494, 1.53639, 1.52781
Dipole moment mu (Debye): 0.2228
Isotropic polarizability alpha (Bohr^3): 89.36
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1081.2797
Zero-point vibrational energy (Hartree): 0.209797
Internal energy at 0 K (Hartree): -351.193854
Internal energy at 298.15 K (Hartree): -351.185886
Enthalpy at 298.15 K (Hartree): -351.184942
Free energy at 298.15 K (Hartree): -351.22585
Heat capacity at 298.15 K (cal/mol K): 32.703
Atomization energy at 0 K (kcal/mol): -2239.632331756
Atomization energy at 298.15 K (kcal/mol): -2255.0747007371
Atomization enthalpy at 298.15 K (kcal/mol): -2268.115592775
Atomization free energy at 298.15 K (kcal/mol): -2083.969311671