Molecule SMILES: CC12NC34CCN(C13)C24
Rotational constants A, B, C (GHz): 3.86315, 1.64102, 1.36275
Dipole moment mu (Debye): 1.195
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 982.9299
Zero-point vibrational energy (Hartree): 0.161109
Internal energy at 0 K (Hartree): -381.94463
Internal energy at 298.15 K (Hartree): -381.937643
Enthalpy at 298.15 K (Hartree): -381.936699
Free energy at 298.15 K (Hartree): -381.975483
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -1786.3763059661
Atomization energy at 298.15 K (kcal/mol): -1798.878795282
Atomization enthalpy at 298.15 K (kcal/mol): -1809.5477033
Atomization free energy at 298.15 K (kcal/mol): -1656.1217528