Molecule SMILES: C1C2C3CC4C(CN24)N13
Rotational constants A, B, C (GHz): 2.62827, 2.60866, 2.02635
Dipole moment mu (Debye): 0.2903
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 798.5528
Zero-point vibrational energy (Hartree): 0.165085
Internal energy at 0 K (Hartree): -381.996231
Internal energy at 298.15 K (Hartree): -381.990801
Enthalpy at 298.15 K (Hartree): -381.989856
Free energy at 298.15 K (Hartree): -382.025565
Heat capacity at 298.15 K (cal/mol K): 25.019
Atomization energy at 0 K (kcal/mol): -1818.7563978751
Atomization energy at 298.15 K (kcal/mol): -1832.2359187041
Atomization enthalpy at 298.15 K (kcal/mol): -1842.904199213
Atomization free energy at 298.15 K (kcal/mol): -1687.548658538