Molecule SMILES: O=C1C2C3C4C(CN23)N14
Rotational constants A, B, C (GHz): 2.99999, 2.09703, 1.82628
Dipole moment mu (Debye): 3.7163
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 795.0737
Zero-point vibrational energy (Hartree): 0.11611
Internal energy at 0 K (Hartree): -416.79365
Internal energy at 298.15 K (Hartree): -416.787931
Enthalpy at 298.15 K (Hartree): -416.786987
Free energy at 298.15 K (Hartree): -416.82365
Heat capacity at 298.15 K (cal/mol K): 23.786
Atomization energy at 0 K (kcal/mol): -1555.6443842111
Atomization energy at 298.15 K (kcal/mol): -1565.3877164541
Atomization enthalpy at 298.15 K (kcal/mol): -1573.684640452
Atomization free energy at 298.15 K (kcal/mol): -1451.34046574