Molecule SMILES: CCN1C=NC(=N)C=N1
Rotational constants A, B, C (GHz): 4.59541, 1.06437, 0.92815
Dipole moment mu (Debye): 4.9229
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1270.7242
Zero-point vibrational energy (Hartree): 0.138025
Internal energy at 0 K (Hartree): -414.199626
Internal energy at 298.15 K (Hartree): -414.191459
Enthalpy at 298.15 K (Hartree): -414.190514
Free energy at 298.15 K (Hartree): -414.233204
Heat capacity at 298.15 K (cal/mol K): 29.884
Atomization energy at 0 K (kcal/mol): -1649.180248242
Atomization energy at 298.15 K (kcal/mol): -1659.163916432
Atomization enthalpy at 298.15 K (kcal/mol): -1668.646204931
Atomization free energy at 298.15 K (kcal/mol): -1533.390405035