Molecule SMILES: C1C2NC1C1=C2NC=N1
Rotational constants A, B, C (GHz): 4.15075, 1.60218, 1.3974
Dipole moment mu (Debye): 3.6167
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 918.0739
Zero-point vibrational energy (Hartree): 0.129792
Internal energy at 0 K (Hartree): -396.892242
Internal energy at 298.15 K (Hartree): -396.886191
Enthalpy at 298.15 K (Hartree): -396.885247
Free energy at 298.15 K (Hartree): -396.922627
Heat capacity at 298.15 K (cal/mol K): 25.023
Atomization energy at 0 K (kcal/mol): -1605.240813044
Atomization energy at 298.15 K (kcal/mol): -1615.6643650431
Atomization enthalpy at 298.15 K (kcal/mol): -1624.554285046
Atomization free energy at 298.15 K (kcal/mol): -1494.440921405