Molecule SMILES: CN1C=NC(=N)N=C1C
Rotational constants A, B, C (GHz): 3.12939, 1.46117, 1.00866
Dipole moment mu (Debye): 7.4584
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1152.9277
Zero-point vibrational energy (Hartree): 0.137508
Internal energy at 0 K (Hartree): -414.227894
Internal energy at 298.15 K (Hartree): -414.219449
Enthalpy at 298.15 K (Hartree): -414.218505
Free energy at 298.15 K (Hartree): -414.261447
Heat capacity at 298.15 K (cal/mol K): 30.751
Atomization energy at 0 K (kcal/mol): -1666.918672654
Atomization energy at 298.15 K (kcal/mol): -1676.727893342
Atomization enthalpy at 298.15 K (kcal/mol): -1686.21080935
Atomization free energy at 298.15 K (kcal/mol): -1551.113141722