Molecule SMILES: CC12CC3C4C(OC14)C23
Rotational constants A, B, C (GHz): 2.67459, 2.2814, 1.66485
Dipole moment mu (Debye): 1.6247
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 878.0766
Zero-point vibrational energy (Hartree): 0.161523
Internal energy at 0 K (Hartree): -385.838289
Internal energy at 298.15 K (Hartree): -385.831824
Enthalpy at 298.15 K (Hartree): -385.83088
Free energy at 298.15 K (Hartree): -385.868633
Heat capacity at 298.15 K (cal/mol K): 27.837
Atomization energy at 0 K (kcal/mol): -1880.521481236
Atomization energy at 298.15 K (kcal/mol): -1893.3521577591
Atomization enthalpy at 298.15 K (kcal/mol): -1904.021065777
Atomization free energy at 298.15 K (kcal/mol): -1750.3077161551