Molecule SMILES: CN1C=C(N)C(=N)N=N1
Rotational constants A, B, C (GHz): 3.24514, 1.43573, 1.00218
Dipole moment mu (Debye): 5.3446
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1604
Electronic spatial extent r2 (Bohr^2): 1138.6187
Zero-point vibrational energy (Hartree): 0.125703
Internal energy at 0 K (Hartree): -430.22777
Internal energy at 298.15 K (Hartree): -430.219543
Enthalpy at 298.15 K (Hartree): -430.218599
Free energy at 298.15 K (Hartree): -430.260411
Heat capacity at 298.15 K (cal/mol K): 31.13
Atomization energy at 0 K (kcal/mol): -1518.236690194
Atomization energy at 298.15 K (kcal/mol): -1527.293527591
Atomization enthalpy at 298.15 K (kcal/mol): -1536.183447594
Atomization free energy at 298.15 K (kcal/mol): -1408.236245021