Molecule SMILES: CC1=NNC=NC1=N
Rotational constants A, B, C (GHz): 3.33452, 2.42104, 1.41472
Dipole moment mu (Debye): 3.8884
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 828.4181
Zero-point vibrational energy (Hartree): 0.109655
Internal energy at 0 K (Hartree): -374.920248
Internal energy at 298.15 K (Hartree): -374.913384
Enthalpy at 298.15 K (Hartree): -374.912439
Free energy at 298.15 K (Hartree): -374.951329
Heat capacity at 298.15 K (cal/mol K): 25.631
Atomization energy at 0 K (kcal/mol): -1378.058709702
Atomization energy at 298.15 K (kcal/mol): -1386.193736378
Atomization enthalpy at 298.15 K (kcal/mol): -1393.897664371
Atomization free energy at 298.15 K (kcal/mol): -1283.200056699