Molecule SMILES: C1CC23CC(C4NC24)N13
Rotational constants A, B, C (GHz): 3.82369, 1.66074, 1.51532
Dipole moment mu (Debye): 0.5117
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 928.9094
Zero-point vibrational energy (Hartree): 0.162739
Internal energy at 0 K (Hartree): -381.951393
Internal energy at 298.15 K (Hartree): -381.945179
Enthalpy at 298.15 K (Hartree): -381.944234
Free energy at 298.15 K (Hartree): -381.981416
Heat capacity at 298.15 K (cal/mol K): 27.759
Atomization energy at 0 K (kcal/mol): -1790.6201493331
Atomization energy at 298.15 K (kcal/mol): -1803.6077031061
Atomization enthalpy at 298.15 K (kcal/mol): -1814.275983615
Atomization free energy at 298.15 K (kcal/mol): -1659.8447636971