Molecule SMILES: C1C2C3C4C5C(C3N45)N12
Rotational constants A, B, C (GHz): 4.09792, 1.90486, 1.74462
Dipole moment mu (Debye): 1.565
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 813.8908
Zero-point vibrational energy (Hartree): 0.140258
Internal energy at 0 K (Hartree): -380.782763
Internal energy at 298.15 K (Hartree): -380.777288
Enthalpy at 298.15 K (Hartree): -380.776344
Free energy at 298.15 K (Hartree): -380.812219
Heat capacity at 298.15 K (cal/mol K): 24.232
Atomization energy at 0 K (kcal/mol): -1685.1459265771
Atomization energy at 298.15 K (kcal/mol): -1696.8201040131
Atomization enthalpy at 298.15 K (kcal/mol): -1706.303020021
Atomization free energy at 298.15 K (kcal/mol): -1567.3857051101