Molecule SMILES: CC1C2C3C4C(CN14)N23
Rotational constants A, B, C (GHz): 2.96225, 2.03851, 1.65367
Dipole moment mu (Debye): 0.5881
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 889.3615
Zero-point vibrational energy (Hartree): 0.162305
Internal energy at 0 K (Hartree): -381.988849
Internal energy at 298.15 K (Hartree): -381.982275
Enthalpy at 298.15 K (Hartree): -381.981331
Free energy at 298.15 K (Hartree): -382.019403
Heat capacity at 298.15 K (cal/mol K): 27.848
Atomization energy at 0 K (kcal/mol): -1814.1241264371
Atomization energy at 298.15 K (kcal/mol): -1826.8857769701
Atomization enthalpy at 298.15 K (kcal/mol): -1837.554684988
Atomization free energy at 298.15 K (kcal/mol): -1683.6819480801