Molecule SMILES: O=C1C2C3C4C(CN13)N24
Rotational constants A, B, C (GHz): 3.40576, 2.00011, 1.76302
Dipole moment mu (Debye): 3.682
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 796.0395
Zero-point vibrational energy (Hartree): 0.11569
Internal energy at 0 K (Hartree): -416.750587
Internal energy at 298.15 K (Hartree): -416.744844
Enthalpy at 298.15 K (Hartree): -416.7439
Free energy at 298.15 K (Hartree): -416.780547
Heat capacity at 298.15 K (cal/mol K): 23.889
Atomization energy at 0 K (kcal/mol): -1528.6219641441
Atomization energy at 298.15 K (kcal/mol): -1538.3502361711
Atomization enthalpy at 298.15 K (kcal/mol): -1546.647160169
Atomization free energy at 298.15 K (kcal/mol): -1424.292945313