Molecule SMILES: O=CC12NC3C4C1N4C23
Rotational constants A, B, C (GHz): 4.04808, 1.56372, 1.37889
Dipole moment mu (Debye): 1.7682
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 910.5108
Zero-point vibrational energy (Hartree): 0.113701
Internal energy at 0 K (Hartree): -416.701658
Internal energy at 298.15 K (Hartree): -416.695263
Enthalpy at 298.15 K (Hartree): -416.694319
Free energy at 298.15 K (Hartree): -416.732606
Heat capacity at 298.15 K (cal/mol K): 25.325
Atomization energy at 0 K (kcal/mol): -1497.918576283
Atomization energy at 298.15 K (kcal/mol): -1507.2377124421
Atomization enthalpy at 298.15 K (kcal/mol): -1515.53463644
Atomization free energy at 298.15 K (kcal/mol): -1394.209536344