Molecule SMILES: NC1=NC=CC=NC1=N
Rotational constants A, B, C (GHz): 2.69731, 1.81419, 1.08466
Dipole moment mu (Debye): 1.4358
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 1040.4663
Zero-point vibrational energy (Hartree): 0.115899
Internal energy at 0 K (Hartree): -413.021289
Internal energy at 298.15 K (Hartree): -413.013938
Enthalpy at 298.15 K (Hartree): -413.012994
Free energy at 298.15 K (Hartree): -413.054366
Heat capacity at 298.15 K (cal/mol K): 28.134
Atomization energy at 0 K (kcal/mol): -1537.614795623
Atomization energy at 298.15 K (kcal/mol): -1546.333405669
Atomization enthalpy at 298.15 K (kcal/mol): -1554.630329667
Atomization free energy at 298.15 K (kcal/mol): -1434.881532179