Molecule SMILES: NC1=NC(=N)N=CC=C1
Rotational constants A, B, C (GHz): 2.5785, 1.74428, 1.17606
Dipole moment mu (Debye): 5.8366
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0783
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 1023.4169
Zero-point vibrational energy (Hartree): 0.115209
Internal energy at 0 K (Hartree): -413.010647
Internal energy at 298.15 K (Hartree): -413.003206
Enthalpy at 298.15 K (Hartree): -413.002262
Free energy at 298.15 K (Hartree): -413.042419
Heat capacity at 298.15 K (cal/mol K): 28.906
Atomization energy at 0 K (kcal/mol): -1530.936844845
Atomization energy at 298.15 K (kcal/mol): -1539.598979081
Atomization enthalpy at 298.15 K (kcal/mol): -1547.895903079
Atomization free energy at 298.15 K (kcal/mol): -1427.384682156