Molecule SMILES: C1C2NCC3=C2N1N=C3
Rotational constants A, B, C (GHz): 3.10958, 2.22464, 1.48489
Dipole moment mu (Debye): 3.409
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 854.4816
Zero-point vibrational energy (Hartree): 0.128325
Internal energy at 0 K (Hartree): -396.844365
Internal energy at 298.15 K (Hartree): -396.838166
Enthalpy at 298.15 K (Hartree): -396.837222
Free energy at 298.15 K (Hartree): -396.874679
Heat capacity at 298.15 K (cal/mol K): 25.369
Atomization energy at 0 K (kcal/mol): -1575.197564651
Atomization energy at 298.15 K (kcal/mol): -1585.5282453181
Atomization enthalpy at 298.15 K (kcal/mol): -1594.418165321
Atomization free energy at 298.15 K (kcal/mol): -1464.3531198731