Molecule SMILES: C1C2C3C4C(C5C3N25)N14
Rotational constants A, B, C (GHz): 3.11846, 2.39955, 2.09944
Dipole moment mu (Debye): 1.5794
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 752.9597
Zero-point vibrational energy (Hartree): 0.141019
Internal energy at 0 K (Hartree): -380.809615
Internal energy at 298.15 K (Hartree): -380.804419
Enthalpy at 298.15 K (Hartree): -380.803475
Free energy at 298.15 K (Hartree): -380.838784
Heat capacity at 298.15 K (cal/mol K): 23.521
Atomization energy at 0 K (kcal/mol): -1701.9957982451
Atomization energy at 298.15 K (kcal/mol): -1713.8450506921
Atomization enthalpy at 298.15 K (kcal/mol): -1723.3279667
Atomization free energy at 298.15 K (kcal/mol): -1584.055481695