Molecule SMILES: CC1C2C3C4C=CC13C24
Rotational constants A, B, C (GHz): 3.73927, 1.64792, 1.39977
Dipole moment mu (Debye): 0.2406
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 975.2971
Zero-point vibrational energy (Hartree): 0.160408
Internal energy at 0 K (Hartree): -348.648637
Internal energy at 298.15 K (Hartree): -348.641886
Enthalpy at 298.15 K (Hartree): -348.640942
Free energy at 298.15 K (Hartree): -348.679262
Heat capacity at 298.15 K (cal/mol K): 28.822
Atomization energy at 0 K (kcal/mol): -1898.1889971311
Atomization energy at 298.15 K (kcal/mol): -1910.8408335891
Atomization enthalpy at 298.15 K (kcal/mol): -1921.509741607
Atomization free energy at 298.15 K (kcal/mol): -1768.4075857511