Molecule SMILES: NC12C3N=C4NC1C4C23
Rotational constants A, B, C (GHz): 3.1373, 1.96936, 1.77187
Dipole moment mu (Debye): 3.86
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 825.9142
Zero-point vibrational energy (Hartree): 0.125489
Internal energy at 0 K (Hartree): -396.784376
Internal energy at 298.15 K (Hartree): -396.777789
Enthalpy at 298.15 K (Hartree): -396.776845
Free energy at 298.15 K (Hartree): -396.814858
Heat capacity at 298.15 K (cal/mol K): 27.743
Atomization energy at 0 K (kcal/mol): -1537.55392725
Atomization energy at 298.15 K (kcal/mol): -1547.641134425
Atomization enthalpy at 298.15 K (kcal/mol): -1556.531054428
Atomization free energy at 298.15 K (kcal/mol): -1426.814903984