Molecule SMILES: N=C1C=CNN=NC1=N
Rotational constants A, B, C (GHz): 2.6548, 1.79353, 1.09265
Dipole moment mu (Debye): 4.3277
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0805
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 1023.0606
Zero-point vibrational energy (Hartree): 0.10339
Internal energy at 0 K (Hartree): -428.996571
Internal energy at 298.15 K (Hartree): -428.989236
Enthalpy at 298.15 K (Hartree): -428.988292
Free energy at 298.15 K (Hartree): -429.029905
Heat capacity at 298.15 K (cal/mol K): 27.288
Atomization energy at 0 K (kcal/mol): -1373.499856817
Atomization energy at 298.15 K (kcal/mol): -1381.339326754
Atomization enthalpy at 298.15 K (kcal/mol): -1389.043254747
Atomization free energy at 298.15 K (kcal/mol): -1277.305237153