Molecule SMILES: C1CC23CCN4C(C24)C13
Rotational constants A, B, C (GHz): 3.24856, 1.84794, 1.50375
Dipole moment mu (Debye): 1.5493
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 939.725
Zero-point vibrational energy (Hartree): 0.174463
Internal energy at 0 K (Hartree): -365.960477
Internal energy at 298.15 K (Hartree): -365.953893
Enthalpy at 298.15 K (Hartree): -365.952948
Free energy at 298.15 K (Hartree): -365.990989
Heat capacity at 298.15 K (cal/mol K): 28.261
Atomization energy at 0 K (kcal/mol): -1944.9246124331
Atomization energy at 298.15 K (kcal/mol): -1958.5691681291
Atomization enthalpy at 298.15 K (kcal/mol): -1969.830444643
Atomization free energy at 298.15 K (kcal/mol): -1808.0787047311