Molecule SMILES: c1coc(n1)C#CC#N
Rotational constants A, B, C (GHz): 9.6079, 0.69935, 0.6519
Dipole moment mu (Debye): 5.4772
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0886
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1550.5251
Zero-point vibrational energy (Hartree): 0.06731
Internal energy at 0 K (Hartree): -414.419778
Internal energy at 298.15 K (Hartree): -414.412691
Enthalpy at 298.15 K (Hartree): -414.411746
Free energy at 298.15 K (Hartree): -414.452191
Heat capacity at 298.15 K (cal/mol K): 24.874
Atomization energy at 0 K (kcal/mol): -1321.721579191
Atomization energy at 298.15 K (kcal/mol): -1327.052268146
Atomization enthalpy at 298.15 K (kcal/mol): -1332.976580615
Atomization free energy at 298.15 K (kcal/mol): -1245.6737634811