Molecule SMILES: NC1=CC(N)=NNC1=N
Rotational constants A, B, C (GHz): 3.23369, 1.39494, 0.97618
Dipole moment mu (Debye): 1.8735
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.1797
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1148.2816
Zero-point vibrational energy (Hartree): 0.127522
Internal energy at 0 K (Hartree): -430.273739
Internal energy at 298.15 K (Hartree): -430.265638
Enthalpy at 298.15 K (Hartree): -430.264694
Free energy at 298.15 K (Hartree): -430.305822
Heat capacity at 298.15 K (cal/mol K): 32.18
Atomization energy at 0 K (kcal/mol): -1547.082651415
Atomization energy at 298.15 K (kcal/mol): -1556.218554946
Atomization enthalpy at 298.15 K (kcal/mol): -1565.108474949
Atomization free energy at 298.15 K (kcal/mol): -1436.73205622