Molecule SMILES: C1C2C3C4C(CN24)N13
Rotational constants A, B, C (GHz): 3.736, 2.89678, 2.86564
Dipole moment mu (Debye): 0.1176
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 621.0406
Zero-point vibrational energy (Hartree): 0.134248
Internal energy at 0 K (Hartree): -342.665417
Internal energy at 298.15 K (Hartree): -342.660515
Enthalpy at 298.15 K (Hartree): -342.659571
Free energy at 298.15 K (Hartree): -342.693994
Heat capacity at 298.15 K (cal/mol K): 21.572
Atomization energy at 0 K (kcal/mol): -1515.358306411
Atomization energy at 298.15 K (kcal/mol): -1526.502866251
Atomization enthalpy at 298.15 K (kcal/mol): -1535.393413763
Atomization free energy at 298.15 K (kcal/mol): -1406.173622938