Molecule SMILES: CC12CC3C4CC4C1C23
Rotational constants A, B, C (GHz): 3.26208, 1.5663, 1.45609
Dipole moment mu (Debye): 0.3533
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1016.5704
Zero-point vibrational energy (Hartree): 0.185084
Internal energy at 0 K (Hartree): -349.913954
Internal energy at 298.15 K (Hartree): -349.906809
Enthalpy at 298.15 K (Hartree): -349.905864
Free energy at 298.15 K (Hartree): -349.944938
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -2064.33518257
Atomization energy at 298.15 K (kcal/mol): -2078.5168859701
Atomization enthalpy at 298.15 K (kcal/mol): -2090.371158489
Atomization free energy at 298.15 K (kcal/mol): -1921.408085149