Molecule SMILES: CCC(C)CC1CC1C
Rotational constants A, B, C (GHz): 3.55951, 0.69813, 0.63113
Dipole moment mu (Debye): 0.1652
Isotropic polarizability alpha (Bohr^3): 96.98
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3476
Electronic spatial extent r2 (Bohr^2): 1936.4736
Zero-point vibrational energy (Hartree): 0.250575
Internal energy at 0 K (Hartree): -353.558598
Internal energy at 298.15 K (Hartree): -353.547194
Enthalpy at 298.15 K (Hartree): -353.54625
Free energy at 298.15 K (Hartree): -353.5957
Heat capacity at 298.15 K (cal/mol K): 42.11
Atomization energy at 0 K (kcal/mol): -2467.8272346241
Atomization energy at 298.15 K (kcal/mol): -2484.6676936571
Atomization enthalpy at 298.15 K (kcal/mol): -2500.080569715
Atomization free energy at 298.15 K (kcal/mol): -2288.6263519491