Molecule SMILES: CC1NC1C1=NC=NN1
Rotational constants A, B, C (GHz): 3.75382, 1.1267, 1.10869
Dipole moment mu (Debye): 3.6252
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1161.1079
Zero-point vibrational energy (Hartree): 0.139182
Internal energy at 0 K (Hartree): -414.19495
Internal energy at 298.15 K (Hartree): -414.187173
Enthalpy at 298.15 K (Hartree): -414.186229
Free energy at 298.15 K (Hartree): -414.22777
Heat capacity at 298.15 K (cal/mol K): 28.896
Atomization energy at 0 K (kcal/mol): -1646.246016158
Atomization energy at 298.15 K (kcal/mol): -1656.474412858
Atomization enthalpy at 298.15 K (kcal/mol): -1665.957328866
Atomization free energy at 298.15 K (kcal/mol): -1529.980521129