Molecule SMILES: C1C=CC2C3C4C3C2C14
Rotational constants A, B, C (GHz): 3.21204, 1.98948, 1.58025
Dipole moment mu (Debye): 0.3293
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 894.6927
Zero-point vibrational energy (Hartree): 0.163259
Internal energy at 0 K (Hartree): -348.718819
Internal energy at 298.15 K (Hartree): -348.712703
Enthalpy at 298.15 K (Hartree): -348.711759
Free energy at 298.15 K (Hartree): -348.748868
Heat capacity at 298.15 K (cal/mol K): 26.895
Atomization energy at 0 K (kcal/mol): -1942.228833769
Atomization energy at 298.15 K (kcal/mol): -1955.2791384421
Atomization enthalpy at 298.15 K (kcal/mol): -1965.94804646
Atomization free energy at 298.15 K (kcal/mol): -1812.0859772051