Molecule SMILES: CNC1=CC=NNC1=N
Rotational constants A, B, C (GHz): 2.78666, 1.48787, 0.97593
Dipole moment mu (Debye): 1.6642
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1172.7974
Zero-point vibrational energy (Hartree): 0.138805
Internal energy at 0 K (Hartree): -414.20965
Internal energy at 298.15 K (Hartree): -414.201365
Enthalpy at 298.15 K (Hartree): -414.200421
Free energy at 298.15 K (Hartree): -414.242699
Heat capacity at 298.15 K (cal/mol K): 31.052
Atomization energy at 0 K (kcal/mol): -1655.470398458
Atomization energy at 298.15 K (kcal/mol): -1665.380020586
Atomization enthalpy at 298.15 K (kcal/mol): -1674.862936594
Atomization free energy at 298.15 K (kcal/mol): -1539.34860299