Molecule SMILES: C1C2C3C4=CCCC13C24
Rotational constants A, B, C (GHz): 2.65777, 1.98184, 1.44373
Dipole moment mu (Debye): 0.6905
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 953.2618
Zero-point vibrational energy (Hartree): 0.161056
Internal energy at 0 K (Hartree): -348.684094
Internal energy at 298.15 K (Hartree): -348.676934
Enthalpy at 298.15 K (Hartree): -348.675989
Free energy at 298.15 K (Hartree): -348.714983
Heat capacity at 298.15 K (cal/mol K): 30.113
Atomization energy at 0 K (kcal/mol): -1920.4385837441
Atomization energy at 298.15 K (kcal/mol): -1932.8337690211
Atomization enthalpy at 298.15 K (kcal/mol): -1943.50204953
Atomization free energy at 298.15 K (kcal/mol): -1790.8228347401