Molecule SMILES: CC1C2C3C4=CCC13C24
Rotational constants A, B, C (GHz): 3.60121, 1.65672, 1.41282
Dipole moment mu (Debye): 1.5261
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1498
Electronic spatial extent r2 (Bohr^2): 971.536
Zero-point vibrational energy (Hartree): 0.158963
Internal energy at 0 K (Hartree): -348.60836
Internal energy at 298.15 K (Hartree): -348.601028
Enthalpy at 298.15 K (Hartree): -348.600084
Free energy at 298.15 K (Hartree): -348.639441
Heat capacity at 298.15 K (cal/mol K): 30.453
Atomization energy at 0 K (kcal/mol): -1872.914817138
Atomization energy at 298.15 K (kcal/mol): -1885.2020708671
Atomization enthalpy at 298.15 K (kcal/mol): -1895.870978885
Atomization free energy at 298.15 K (kcal/mol): -1743.419549862