Molecule SMILES: NC1=NC(=N)C=NC=N1
Rotational constants A, B, C (GHz): 2.60962, 1.78326, 1.17543
Dipole moment mu (Debye): 3.2025
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0778
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 999.6569
Zero-point vibrational energy (Hartree): 0.10346
Internal energy at 0 K (Hartree): -429.069384
Internal energy at 298.15 K (Hartree): -429.061923
Enthalpy at 298.15 K (Hartree): -429.060979
Free energy at 298.15 K (Hartree): -429.101314
Heat capacity at 298.15 K (cal/mol K): 28.183
Atomization energy at 0 K (kcal/mol): -1419.190669634
Atomization energy at 298.15 K (kcal/mol): -1426.951073437
Atomization enthalpy at 298.15 K (kcal/mol): -1434.65500143
Atomization free energy at 298.15 K (kcal/mol): -1322.115027334