Molecule SMILES: C#CCC(=O)C#N
Rotational constants A, B, C (GHz): 8.92939, 1.44957, 1.25662
Dipole moment mu (Debye): 3.0728
Isotropic polarizability alpha (Bohr^3): 54.62
HOMO energy (Hartree): -0.2896
LUMO energy (Hartree): -0.0944
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 851.5448
Zero-point vibrational energy (Hartree): 0.063906
Internal energy at 0 K (Hartree): -322.155306
Internal energy at 298.15 K (Hartree): -322.148109
Enthalpy at 298.15 K (Hartree): -322.147165
Free energy at 298.15 K (Hartree): -322.187003
Heat capacity at 298.15 K (cal/mol K): 24.092
Atomization energy at 0 K (kcal/mol): -1112.063292183
Atomization energy at 298.15 K (kcal/mol): -1116.435774895
Atomization enthalpy at 298.15 K (kcal/mol): -1121.768973886
Atomization free energy at 298.15 K (kcal/mol): -1047.443042872