Molecule SMILES: C1C2C3C4C3C2C2C4N12
Rotational constants A, B, C (GHz): 3.05295, 2.36813, 2.04715
Dipole moment mu (Debye): 1.7437
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 777.7564
Zero-point vibrational energy (Hartree): 0.152762
Internal energy at 0 K (Hartree): -364.770127
Internal energy at 298.15 K (Hartree): -364.764832
Enthalpy at 298.15 K (Hartree): -364.763887
Free energy at 298.15 K (Hartree): -364.799346
Heat capacity at 298.15 K (cal/mol K): 24.36
Atomization energy at 0 K (kcal/mol): -1825.8208941971
Atomization energy at 298.15 K (kcal/mol): -1838.4972035061
Atomization enthalpy at 298.15 K (kcal/mol): -1848.57248801
Atomization free energy at 298.15 K (kcal/mol): -1701.5345791301