Molecule SMILES: CN1C=NC=NC1=N
Rotational constants A, B, C (GHz): 3.54173, 2.43737, 1.45681
Dipole moment mu (Debye): 2.68
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 807.3888
Zero-point vibrational energy (Hartree): 0.110597
Internal energy at 0 K (Hartree): -374.944527
Internal energy at 298.15 K (Hartree): -374.937897
Enthalpy at 298.15 K (Hartree): -374.936953
Free energy at 298.15 K (Hartree): -374.975358
Heat capacity at 298.15 K (cal/mol K): 24.464
Atomization energy at 0 K (kcal/mol): -1393.294000713
Atomization energy at 298.15 K (kcal/mol): -1401.575864495
Atomization enthalpy at 298.15 K (kcal/mol): -1409.280419997
Atomization free energy at 298.15 K (kcal/mol): -1298.27847046