Molecule SMILES: c1c(onn1)C#CC#N
Rotational constants A, B, C (GHz): 10.26631, 0.67976, 0.63755
Dipole moment mu (Debye): 2.0362
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2916
LUMO energy (Hartree): -0.1122
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1551.309
Zero-point vibrational energy (Hartree): 0.054436
Internal energy at 0 K (Hartree): -430.423679
Internal energy at 298.15 K (Hartree): -430.416628
Enthalpy at 298.15 K (Hartree): -430.415683
Free energy at 298.15 K (Hartree): -430.456071
Heat capacity at 298.15 K (cal/mol K): 24.448
Atomization energy at 0 K (kcal/mol): -1175.565320456
Atomization energy at 298.15 K (kcal/mol): -1180.029419482
Atomization enthalpy at 298.15 K (kcal/mol): -1185.360735946
Atomization free energy at 298.15 K (kcal/mol): -1105.8817010241