Molecule SMILES: NC1=NC=NOC1=N
Rotational constants A, B, C (GHz): 3.48222, 2.4877, 1.45106
Dipole moment mu (Debye): 2.8703
Isotropic polarizability alpha (Bohr^3): 61.78
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 776.2455
Zero-point vibrational energy (Hartree): 0.085602
Internal energy at 0 K (Hartree): -410.834295
Internal energy at 298.15 K (Hartree): -410.827774
Enthalpy at 298.15 K (Hartree): -410.82683
Free energy at 298.15 K (Hartree): -410.864926
Heat capacity at 298.15 K (cal/mol K): 24.499
Atomization energy at 0 K (kcal/mol): -1187.789195776
Atomization energy at 298.15 K (kcal/mol): -1194.361725042
Atomization enthalpy at 298.15 K (kcal/mol): -1200.880288534
Atomization free energy at 298.15 K (kcal/mol): -1105.763101823