Molecule SMILES: C1C2C3C4C3C3C4C3N12
Rotational constants A, B, C (GHz): 3.21486, 2.14183, 1.72433
Dipole moment mu (Debye): 1.55
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 836.8649
Zero-point vibrational energy (Hartree): 0.151166
Internal energy at 0 K (Hartree): -364.722711
Internal energy at 298.15 K (Hartree): -364.716851
Enthalpy at 298.15 K (Hartree): -364.715907
Free energy at 298.15 K (Hartree): -364.752435
Heat capacity at 298.15 K (cal/mol K): 26.163
Atomization energy at 0 K (kcal/mol): -1796.0669274531
Atomization energy at 298.15 K (kcal/mol): -1808.3886941771
Atomization enthalpy at 298.15 K (kcal/mol): -1818.46460619
Atomization free energy at 298.15 K (kcal/mol): -1672.0975044311