Molecule SMILES: NC(C#C)C1=NOC=N1
Rotational constants A, B, C (GHz): 3.25515, 1.23726, 0.99619
Dipole moment mu (Debye): 1.5344
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1145.9252
Zero-point vibrational energy (Hartree): 0.100986
Internal energy at 0 K (Hartree): -432.814548
Internal energy at 298.15 K (Hartree): -432.806401
Enthalpy at 298.15 K (Hartree): -432.805456
Free energy at 298.15 K (Hartree): -432.848042
Heat capacity at 298.15 K (cal/mol K): 29.247
Atomization energy at 0 K (kcal/mol): -1420.153895949
Atomization energy at 298.15 K (kcal/mol): -1427.484456087
Atomization enthalpy at 298.15 K (kcal/mol): -1435.187756571
Atomization free energy at 298.15 K (kcal/mol): -1324.419867891