Molecule SMILES: CC1CC11CCC11CC1
Rotational constants A, B, C (GHz): 2.6435, 1.29944, 1.11785
Dipole moment mu (Debye): 0.163
Isotropic polarizability alpha (Bohr^3): 90.35
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1246.9579
Zero-point vibrational energy (Hartree): 0.205251
Internal energy at 0 K (Hartree): -351.121437
Internal energy at 298.15 K (Hartree): -351.112254
Enthalpy at 298.15 K (Hartree): -351.111309
Free energy at 298.15 K (Hartree): -351.155605
Heat capacity at 298.15 K (cal/mol K): 35.881
Atomization energy at 0 K (kcal/mol): -2194.1900125031
Atomization energy at 298.15 K (kcal/mol): -2208.8699580491
Atomization enthalpy at 298.15 K (kcal/mol): -2221.910222578
Atomization free energy at 298.15 K (kcal/mol): -2039.889941966