Molecule SMILES: C1C2C3C4C5C(C4N13)N25
Rotational constants A, B, C (GHz): 3.24319, 2.42308, 2.14928
Dipole moment mu (Debye): 0.953
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 741.1188
Zero-point vibrational energy (Hartree): 0.140526
Internal energy at 0 K (Hartree): -380.775491
Internal energy at 298.15 K (Hartree): -380.770391
Enthalpy at 298.15 K (Hartree): -380.769447
Free energy at 298.15 K (Hartree): -380.804562
Heat capacity at 298.15 K (cal/mol K): 23.271
Atomization energy at 0 K (kcal/mol): -1680.5826811291
Atomization energy at 298.15 K (kcal/mol): -1692.4921744401
Atomization enthalpy at 298.15 K (kcal/mol): -1701.975090448
Atomization free energy at 298.15 K (kcal/mol): -1562.580868697