Molecule SMILES: CC1=NC(=N)C=NN1
Rotational constants A, B, C (GHz): 3.8446, 1.99186, 1.32293
Dipole moment mu (Debye): 4.6474
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 880.9999
Zero-point vibrational energy (Hartree): 0.109051
Internal energy at 0 K (Hartree): -374.91477
Internal energy at 298.15 K (Hartree): -374.907616
Enthalpy at 298.15 K (Hartree): -374.906672
Free energy at 298.15 K (Hartree): -374.946655
Heat capacity at 298.15 K (cal/mol K): 25.904
Atomization energy at 0 K (kcal/mol): -1374.6212154
Atomization energy at 298.15 K (kcal/mol): -1382.574264466
Atomization enthalpy at 298.15 K (kcal/mol): -1390.278819968
Atomization free energy at 298.15 K (kcal/mol): -1280.267079633