Molecule SMILES: CCC12CC3C4C3C1C24
Rotational constants A, B, C (GHz): 3.77904, 1.36964, 1.25906
Dipole moment mu (Debye): 0.0668
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1096.3299
Zero-point vibrational energy (Hartree): 0.184164
Internal energy at 0 K (Hartree): -349.91834
Internal energy at 298.15 K (Hartree): -349.910811
Enthalpy at 298.15 K (Hartree): -349.909867
Free energy at 298.15 K (Hartree): -349.950191
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -2067.087437044
Atomization energy at 298.15 K (kcal/mol): -2081.0281769881
Atomization enthalpy at 298.15 K (kcal/mol): -2092.883077016
Atomization free energy at 298.15 K (kcal/mol): -1924.7043899261