Molecule SMILES: C1C2C3C4CC=C(C13)C24
Rotational constants A, B, C (GHz): 3.79255, 1.90895, 1.63922
Dipole moment mu (Debye): 1.0862
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 874.1156
Zero-point vibrational energy (Hartree): 0.162407
Internal energy at 0 K (Hartree): -348.655635
Internal energy at 298.15 K (Hartree): -348.649757
Enthalpy at 298.15 K (Hartree): -348.648812
Free energy at 298.15 K (Hartree): -348.685298
Heat capacity at 298.15 K (cal/mol K): 26.616
Atomization energy at 0 K (kcal/mol): -1902.5803051131
Atomization energy at 298.15 K (kcal/mol): -1915.7799569281
Atomization enthalpy at 298.15 K (kcal/mol): -1926.448237437
Atomization free energy at 298.15 K (kcal/mol): -1772.195230075