Molecule SMILES: CCN=C1N=CNC=N1
Rotational constants A, B, C (GHz): 4.6033, 0.99273, 0.85802
Dipole moment mu (Debye): 6.2382
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1353.4278
Zero-point vibrational energy (Hartree): 0.137562
Internal energy at 0 K (Hartree): -414.217426
Internal energy at 298.15 K (Hartree): -414.208978
Enthalpy at 298.15 K (Hartree): -414.208034
Free energy at 298.15 K (Hartree): -414.252226
Heat capacity at 298.15 K (cal/mol K): 30.352
Atomization energy at 0 K (kcal/mol): -1660.349908442
Atomization energy at 298.15 K (kcal/mol): -1670.157246603
Atomization enthalpy at 298.15 K (kcal/mol): -1679.640162611
Atomization free energy at 298.15 K (kcal/mol): -1545.326881233