Molecule SMILES: CC12CC34CCC(C13)N24
Rotational constants A, B, C (GHz): 3.74329, 1.65206, 1.36881
Dipole moment mu (Debye): 1.5082
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0996
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 999.287
Zero-point vibrational energy (Hartree): 0.172616
Internal energy at 0 K (Hartree): -365.929189
Internal energy at 298.15 K (Hartree): -365.922049
Enthalpy at 298.15 K (Hartree): -365.921105
Free energy at 298.15 K (Hartree): -365.960163
Heat capacity at 298.15 K (cal/mol K): 29.867
Atomization energy at 0 K (kcal/mol): -1925.2911108411
Atomization energy at 298.15 K (kcal/mol): -1938.5867715331
Atomization enthalpy at 298.15 K (kcal/mol): -1949.848675556
Atomization free energy at 298.15 K (kcal/mol): -1788.7351122971