Molecule SMILES: CCCCC1CC2CC12
Rotational constants A, B, C (GHz): 4.8048, 0.64375, 0.61961
Dipole moment mu (Debye): 0.2471
Isotropic polarizability alpha (Bohr^3): 93.27
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 1943.0483
Zero-point vibrational energy (Hartree): 0.22928
Internal energy at 0 K (Hartree): -352.335878
Internal energy at 298.15 K (Hartree): -352.326051
Enthalpy at 298.15 K (Hartree): -352.325106
Free energy at 298.15 K (Hartree): -352.371333
Heat capacity at 298.15 K (cal/mol K): 37.127
Atomization energy at 0 K (kcal/mol): -2328.411050058
Atomization energy at 298.15 K (kcal/mol): -2344.4639852961
Atomization enthalpy at 298.15 K (kcal/mol): -2358.690241835
Atomization free energy at 298.15 K (kcal/mol): -2161.547621832