Molecule SMILES: C#CC1=NCC(O1)C#N
Rotational constants A, B, C (GHz): 3.95836, 1.06217, 0.91255
Dipole moment mu (Debye): 3.0694
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1213.4621
Zero-point vibrational energy (Hartree): 0.088899
Internal energy at 0 K (Hartree): -415.58995
Internal energy at 298.15 K (Hartree): -415.582043
Enthalpy at 298.15 K (Hartree): -415.581099
Free energy at 298.15 K (Hartree): -415.623281
Heat capacity at 298.15 K (cal/mol K): 28.131
Atomization energy at 0 K (kcal/mol): -1428.163420825
Atomization energy at 298.15 K (kcal/mol): -1434.7566578881
Atomization enthalpy at 298.15 K (kcal/mol): -1441.867589876
Atomization free energy at 298.15 K (kcal/mol): -1339.3206966051