Molecule SMILES: O=C1C2C3C2C2C3N12
Rotational constants A, B, C (GHz): 4.45323, 2.57017, 2.10767
Dipole moment mu (Debye): 4.3162
Isotropic polarizability alpha (Bohr^3): 59.19
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 646.4866
Zero-point vibrational energy (Hartree): 0.097346
Internal energy at 0 K (Hartree): -361.416811
Internal energy at 298.15 K (Hartree): -361.41167
Enthalpy at 298.15 K (Hartree): -361.410726
Free energy at 298.15 K (Hartree): -361.445884
Heat capacity at 298.15 K (cal/mol K): 21.182
Atomization energy at 0 K (kcal/mol): -1371.969362366
Atomization energy at 298.15 K (kcal/mol): -1380.2982893231
Atomization enthalpy at 298.15 K (kcal/mol): -1387.40984882
Atomization free energy at 298.15 K (kcal/mol): -1283.204449262