Molecule SMILES: CC1(CCC1)C2CCC2
Rotational constants A, B, C (GHz): 2.87535, 1.09267, 1.06618
Dipole moment mu (Debye): 0.0328
Isotropic polarizability alpha (Bohr^3): 92.27
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3458
Electronic spatial extent r2 (Bohr^2): 1340.4684
Zero-point vibrational energy (Hartree): 0.229721
Internal energy at 0 K (Hartree): -352.339839
Internal energy at 298.15 K (Hartree): -352.330474
Enthalpy at 298.15 K (Hartree): -352.32953
Free energy at 298.15 K (Hartree): -352.374003
Heat capacity at 298.15 K (cal/mol K): 36.703
Atomization energy at 0 K (kcal/mol): -2330.896613207
Atomization energy at 298.15 K (kcal/mol): -2347.2394576031
Atomization enthalpy at 298.15 K (kcal/mol): -2361.466341651
Atomization free energy at 298.15 K (kcal/mol): -2163.2230708621