Molecule SMILES: O=C1C2C3C4C(CN14)N23
Rotational constants A, B, C (GHz): 3.12615, 2.21106, 1.71471
Dipole moment mu (Debye): 3.5167
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 794.3704
Zero-point vibrational energy (Hartree): 0.115545
Internal energy at 0 K (Hartree): -416.746703
Internal energy at 298.15 K (Hartree): -416.740976
Enthalpy at 298.15 K (Hartree): -416.740032
Free energy at 298.15 K (Hartree): -416.776643
Heat capacity at 298.15 K (cal/mol K): 23.902
Atomization energy at 0 K (kcal/mol): -1526.1847191881
Atomization energy at 298.15 K (kcal/mol): -1535.9230313591
Atomization enthalpy at 298.15 K (kcal/mol): -1544.219955357
Atomization free energy at 298.15 K (kcal/mol): -1421.843150177