Molecule SMILES: C1C2C3C4C(CN23)N14
Rotational constants A, B, C (GHz): 3.38748, 3.14571, 2.61097
Dipole moment mu (Debye): 0.1844
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 635.9615
Zero-point vibrational energy (Hartree): 0.135282
Internal energy at 0 K (Hartree): -342.751679
Internal energy at 298.15 K (Hartree): -342.746651
Enthalpy at 298.15 K (Hartree): -342.745706
Free energy at 298.15 K (Hartree): -342.780418
Heat capacity at 298.15 K (cal/mol K): 21.748
Atomization energy at 0 K (kcal/mol): -1569.4884877691
Atomization energy at 298.15 K (kcal/mol): -1580.5539814751
Atomization enthalpy at 298.15 K (kcal/mol): -1589.443901478
Atomization free energy at 298.15 K (kcal/mol): -1460.4054607541