Molecule SMILES: CCC1C2C3C4C3C2C14
Rotational constants A, B, C (GHz): 3.95589, 1.27545, 1.25843
Dipole moment mu (Debye): 0.0699
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1116.2516
Zero-point vibrational energy (Hartree): 0.184144
Internal energy at 0 K (Hartree): -349.885229
Internal energy at 298.15 K (Hartree): -349.877825
Enthalpy at 298.15 K (Hartree): -349.876881
Free energy at 298.15 K (Hartree): -349.917166
Heat capacity at 298.15 K (cal/mol K): 30.389
Atomization energy at 0 K (kcal/mol): -2046.309986545
Atomization energy at 298.15 K (kcal/mol): -2060.329165114
Atomization enthalpy at 298.15 K (kcal/mol): -2072.184065142
Atomization free energy at 298.15 K (kcal/mol): -1903.9809052011