Molecule SMILES: C(C#CC#N)C(=O)C#N
Rotational constants A, B, C (GHz): 8.59884, 0.58945, 0.5535
Dipole moment mu (Debye): 3.1471
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.3083
LUMO energy (Hartree): -0.1132
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1777.1802
Zero-point vibrational energy (Hartree): 0.063795
Internal energy at 0 K (Hartree): -414.404551
Internal energy at 298.15 K (Hartree): -414.3958
Enthalpy at 298.15 K (Hartree): -414.394856
Free energy at 298.15 K (Hartree): -414.439482
Heat capacity at 298.15 K (cal/mol K): 28.856
Atomization energy at 0 K (kcal/mol): -1312.1664996481
Atomization energy at 298.15 K (kcal/mol): -1316.453013627
Atomization enthalpy at 298.15 K (kcal/mol): -1322.377953605
Atomization free energy at 298.15 K (kcal/mol): -1237.6987516001