Molecule SMILES: C1CC23CN4CC(C24)N13
Rotational constants A, B, C (GHz): 3.49677, 1.88649, 1.5117
Dipole moment mu (Debye): 1.5859
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 910.4799
Zero-point vibrational energy (Hartree): 0.162294
Internal energy at 0 K (Hartree): -381.965187
Internal energy at 298.15 K (Hartree): -381.958815
Enthalpy at 298.15 K (Hartree): -381.957871
Free energy at 298.15 K (Hartree): -381.995466
Heat capacity at 298.15 K (cal/mol K): 27.354
Atomization energy at 0 K (kcal/mol): -1799.276008479
Atomization energy at 298.15 K (kcal/mol): -1812.1644158301
Atomization enthalpy at 298.15 K (kcal/mol): -1822.833323848
Atomization free energy at 298.15 K (kcal/mol): -1668.6612651471