Molecule SMILES: C(C#CC(=O)C#N)C#N
Rotational constants A, B, C (GHz): 3.29503, 0.73323, 0.60198
Dipole moment mu (Debye): 4.735
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.3187
LUMO energy (Hartree): -0.1244
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1659.1237
Zero-point vibrational energy (Hartree): 0.063898
Internal energy at 0 K (Hartree): -414.394556
Internal energy at 298.15 K (Hartree): -414.385679
Enthalpy at 298.15 K (Hartree): -414.384735
Free energy at 298.15 K (Hartree): -414.430807
Heat capacity at 298.15 K (cal/mol K): 28.796
Atomization energy at 0 K (kcal/mol): -1305.8945471931
Atomization energy at 298.15 K (kcal/mol): -1310.101995038
Atomization enthalpy at 298.15 K (kcal/mol): -1316.026935016
Atomization free energy at 298.15 K (kcal/mol): -1232.255111025