Molecule SMILES: C1C2C3C(C4CCN34)N12
Rotational constants A, B, C (GHz): 4.30693, 1.46066, 1.34909
Dipole moment mu (Debye): 1.644
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 995.6416
Zero-point vibrational energy (Hartree): 0.161821
Internal energy at 0 K (Hartree): -381.957913
Internal energy at 298.15 K (Hartree): -381.95123
Enthalpy at 298.15 K (Hartree): -381.950286
Free energy at 298.15 K (Hartree): -381.988791
Heat capacity at 298.15 K (cal/mol K): 27.829
Atomization energy at 0 K (kcal/mol): -1794.7115080131
Atomization energy at 298.15 K (kcal/mol): -1807.4047600651
Atomization enthalpy at 298.15 K (kcal/mol): -1818.073668083
Atomization free energy at 298.15 K (kcal/mol): -1664.4726425721