Molecule SMILES: CCCC1C2C3CC2C13
Rotational constants A, B, C (GHz): 5.29869, 0.80447, 0.79763
Dipole moment mu (Debye): 0.0905
Isotropic polarizability alpha (Bohr^3): 90.81
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3702
Electronic spatial extent r2 (Bohr^2): 1579.1213
Zero-point vibrational energy (Hartree): 0.206368
Internal energy at 0 K (Hartree): -351.08565
Internal energy at 298.15 K (Hartree): -351.077094
Enthalpy at 298.15 K (Hartree): -351.076149
Free energy at 298.15 K (Hartree): -351.119296
Heat capacity at 298.15 K (cal/mol K): 33.403
Atomization energy at 0 K (kcal/mol): -2171.73334792
Atomization energy at 298.15 K (kcal/mol): -2186.8067416091
Atomization enthalpy at 298.15 K (kcal/mol): -2199.847006138
Atomization free energy at 298.15 K (kcal/mol): -2017.1057176851