Molecule SMILES: O=C1C2C3C4C(CN24)N13
Rotational constants A, B, C (GHz): 3.26848, 2.07001, 1.9373
Dipole moment mu (Debye): 3.1787
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 769.9402
Zero-point vibrational energy (Hartree): 0.115299
Internal energy at 0 K (Hartree): -416.713149
Internal energy at 298.15 K (Hartree): -416.707499
Enthalpy at 298.15 K (Hartree): -416.706554
Free energy at 298.15 K (Hartree): -416.743014
Heat capacity at 298.15 K (cal/mol K): 23.607
Atomization energy at 0 K (kcal/mol): -1505.1292822021
Atomization energy at 298.15 K (kcal/mol): -1514.915912566
Atomization enthalpy at 298.15 K (kcal/mol): -1523.212209055
Atomization free energy at 298.15 K (kcal/mol): -1400.7406500161