Molecule SMILES: C(#CC(=O)C#N)C#N
Rotational constants A, B, C (GHz): 5.51494, 0.93067, 0.79629
Dipole moment mu (Debye): 0.6333
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.334
LUMO energy (Hartree): -0.1551
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1243.3275
Zero-point vibrational energy (Hartree): 0.036026
Internal energy at 0 K (Hartree): -375.105034
Internal energy at 298.15 K (Hartree): -375.097763
Enthalpy at 298.15 K (Hartree): -375.096818
Free energy at 298.15 K (Hartree): -375.13758
Heat capacity at 298.15 K (cal/mol K): 23.569
Atomization energy at 0 K (kcal/mol): -1028.407557357
Atomization energy at 298.15 K (kcal/mol): -1030.956498915
Atomization enthalpy at 298.15 K (kcal/mol): -1035.102450878
Atomization free energy at 298.15 K (kcal/mol): -974.941280521