Molecule SMILES: CC1=CC2C3C4CC13C24
Rotational constants A, B, C (GHz): 3.2717, 1.78799, 1.3612
Dipole moment mu (Debye): 0.3987
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 984.2183
Zero-point vibrational energy (Hartree): 0.160377
Internal energy at 0 K (Hartree): -348.653623
Internal energy at 298.15 K (Hartree): -348.646745
Enthalpy at 298.15 K (Hartree): -348.645801
Free energy at 298.15 K (Hartree): -348.684469
Heat capacity at 298.15 K (cal/mol K): 28.889
Atomization energy at 0 K (kcal/mol): -1901.317757005
Atomization energy at 298.15 K (kcal/mol): -1913.8898998201
Atomization enthalpy at 298.15 K (kcal/mol): -1924.558807838
Atomization free energy at 298.15 K (kcal/mol): -1771.675025114