Molecule SMILES: CC1CC2CC2C11CC1
Rotational constants A, B, C (GHz): 2.22322, 1.69509, 1.31175
Dipole moment mu (Debye): 0.2371
Isotropic polarizability alpha (Bohr^3): 88.53
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1118.0238
Zero-point vibrational energy (Hartree): 0.207436
Internal energy at 0 K (Hartree): -351.145288
Internal energy at 298.15 K (Hartree): -351.136893
Enthalpy at 298.15 K (Hartree): -351.135949
Free energy at 298.15 K (Hartree): -351.177772
Heat capacity at 298.15 K (cal/mol K): 34.357
Atomization energy at 0 K (kcal/mol): -2209.156729662
Atomization energy at 298.15 K (kcal/mol): -2224.3311523001
Atomization enthalpy at 298.15 K (kcal/mol): -2237.372044338
Atomization free energy at 298.15 K (kcal/mol): -2053.7999339691