Molecule SMILES: N=C1C=CN=CN=C1
Rotational constants A, B, C (GHz): 3.82649, 2.17767, 1.47541
Dipole moment mu (Debye): 1.1613
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 799.7733
Zero-point vibrational energy (Hartree): 0.097886
Internal energy at 0 K (Hartree): -357.645307
Internal energy at 298.15 K (Hartree): -357.639034
Enthalpy at 298.15 K (Hartree): -357.63809
Free energy at 298.15 K (Hartree): -357.675802
Heat capacity at 298.15 K (cal/mol K): 23.489
Atomization energy at 0 K (kcal/mol): -1354.477548991
Atomization energy at 298.15 K (kcal/mol): -1362.095508251
Atomization enthalpy at 298.15 K (kcal/mol): -1369.207067748
Atomization free energy at 298.15 K (kcal/mol): -1266.244763519