Molecule SMILES: C1C2C3C4C(CN13)N24
Rotational constants A, B, C (GHz): 3.66103, 3.12556, 2.4816
Dipole moment mu (Debye): 0.4934
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 637.1784
Zero-point vibrational energy (Hartree): 0.134516
Internal energy at 0 K (Hartree): -342.700778
Internal energy at 298.15 K (Hartree): -342.695714
Enthalpy at 298.15 K (Hartree): -342.69477
Free energy at 298.15 K (Hartree): -342.72953
Heat capacity at 298.15 K (cal/mol K): 21.959
Atomization energy at 0 K (kcal/mol): -1537.5476521601
Atomization energy at 298.15 K (kcal/mol): -1548.5905555421
Atomization enthalpy at 298.15 K (kcal/mol): -1557.481103054
Atomization free energy at 298.15 K (kcal/mol): -1428.4727827621