Molecule SMILES: C#CC1OC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.68054, 1.32988, 1.01828
Dipole moment mu (Debye): 4.1009
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.3067
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1102.9703
Zero-point vibrational energy (Hartree): 0.063047
Internal energy at 0 K (Hartree): -414.348862
Internal energy at 298.15 K (Hartree): -414.340583
Enthalpy at 298.15 K (Hartree): -414.339639
Free energy at 298.15 K (Hartree): -414.382092
Heat capacity at 298.15 K (cal/mol K): 28.968
Atomization energy at 0 K (kcal/mol): -1277.2211509471
Atomization energy at 298.15 K (kcal/mol): -1281.803849174
Atomization enthalpy at 298.15 K (kcal/mol): -1287.728789152
Atomization free energy at 298.15 K (kcal/mol): -1201.68601009