Molecule SMILES: C1C2C3CC4=CCC13C24
Rotational constants A, B, C (GHz): 3.01498, 2.26562, 1.67766
Dipole moment mu (Debye): 1.0424
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 858.4816
Zero-point vibrational energy (Hartree): 0.162134
Internal energy at 0 K (Hartree): -348.625661
Internal energy at 298.15 K (Hartree): -348.61967
Enthalpy at 298.15 K (Hartree): -348.618726
Free energy at 298.15 K (Hartree): -348.655381
Heat capacity at 298.15 K (cal/mol K): 27.029
Atomization energy at 0 K (kcal/mol): -1883.771350347
Atomization energy at 298.15 K (kcal/mol): -1896.9000936451
Atomization enthalpy at 298.15 K (kcal/mol): -1907.569001663
Atomization free energy at 298.15 K (kcal/mol): -1753.422043322