Molecule SMILES: OC1CC2C3CCC2C13
Rotational constants A, B, C (GHz): 3.55679, 1.40644, 1.30635
Dipole moment mu (Debye): 1.2838
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3393
Electronic spatial extent r2 (Bohr^2): 1061.5975
Zero-point vibrational energy (Hartree): 0.186361
Internal energy at 0 K (Hartree): -387.09346
Internal energy at 298.15 K (Hartree): -387.086299
Enthalpy at 298.15 K (Hartree): -387.085355
Free energy at 298.15 K (Hartree): -387.124652
Heat capacity at 298.15 K (cal/mol K): 30.089
Atomization energy at 0 K (kcal/mol): -2040.300960361
Atomization energy at 298.15 K (kcal/mol): -2054.4719961081
Atomization enthalpy at 298.15 K (kcal/mol): -2066.326896136
Atomization free energy at 298.15 K (kcal/mol): -1897.24836114