Molecule SMILES: C1CC2C3C4C3C(=C1)C24
Rotational constants A, B, C (GHz): 3.47315, 1.89268, 1.56541
Dipole moment mu (Debye): 0.8814
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 899.0074
Zero-point vibrational energy (Hartree): 0.162304
Internal energy at 0 K (Hartree): -348.674759
Internal energy at 298.15 K (Hartree): -348.668544
Enthalpy at 298.15 K (Hartree): -348.6676
Free energy at 298.15 K (Hartree): -348.70477
Heat capacity at 298.15 K (cal/mol K): 27.58
Atomization energy at 0 K (kcal/mol): -1914.580787229
Atomization energy at 298.15 K (kcal/mol): -1927.5689685111
Atomization enthalpy at 298.15 K (kcal/mol): -1938.237876529
Atomization free energy at 298.15 K (kcal/mol): -1784.4140853231