Molecule SMILES: CC1C2C3C4C(CN13)N24
Rotational constants A, B, C (GHz): 3.03353, 1.92751, 1.79961
Dipole moment mu (Debye): 0.3284
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 873.8387
Zero-point vibrational energy (Hartree): 0.162476
Internal energy at 0 K (Hartree): -381.99162
Internal energy at 298.15 K (Hartree): -381.985119
Enthalpy at 298.15 K (Hartree): -381.984174
Free energy at 298.15 K (Hartree): -382.022072
Heat capacity at 298.15 K (cal/mol K): 27.683
Atomization energy at 0 K (kcal/mol): -1815.8629538761
Atomization energy at 298.15 K (kcal/mol): -1828.6704125661
Atomization enthalpy at 298.15 K (kcal/mol): -1839.338693075
Atomization free energy at 298.15 K (kcal/mol): -1685.3567696011