Molecule SMILES: c1c(ocn1)C#CC#N
Rotational constants A, B, C (GHz): 9.82145, 0.68344, 0.63898
Dipole moment mu (Debye): 3.7511
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0842
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1569.8052
Zero-point vibrational energy (Hartree): 0.067507
Internal energy at 0 K (Hartree): -414.423927
Internal energy at 298.15 K (Hartree): -414.416828
Enthalpy at 298.15 K (Hartree): -414.415884
Free energy at 298.15 K (Hartree): -414.456381
Heat capacity at 298.15 K (cal/mol K): 24.804
Atomization energy at 0 K (kcal/mol): -1324.325114032
Atomization energy at 298.15 K (kcal/mol): -1329.6482728791
Atomization enthalpy at 298.15 K (kcal/mol): -1335.573212857
Atomization free energy at 298.15 K (kcal/mol): -1248.3030261911