Molecule SMILES: C1C2N=CNC=NC12
Rotational constants A, B, C (GHz): 3.27057, 2.62808, 1.60779
Dipole moment mu (Debye): 2.2872
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 776.9253
Zero-point vibrational energy (Hartree): 0.122597
Internal energy at 0 K (Hartree): -358.836892
Internal energy at 298.15 K (Hartree): -358.830699
Enthalpy at 298.15 K (Hartree): -358.829755
Free energy at 298.15 K (Hartree): -358.867005
Heat capacity at 298.15 K (cal/mol K): 24.575
Atomization energy at 0 K (kcal/mol): -1474.356240842
Atomization energy at 298.15 K (kcal/mol): -1483.80150631
Atomization enthalpy at 298.15 K (kcal/mol): -1492.099057817
Atomization free energy at 298.15 K (kcal/mol): -1372.51278516