Molecule SMILES: C#CCC(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 4.38371, 0.89677, 0.74781
Dipole moment mu (Debye): 3.449
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): -0.1403
HOMO-LUMO gap (Hartree): 0.1406
Electronic spatial extent r2 (Bohr^2): 1380.8869
Zero-point vibrational energy (Hartree): 0.073234
Internal energy at 0 K (Hartree): -435.46805
Internal energy at 298.15 K (Hartree): -435.45885
Enthalpy at 298.15 K (Hartree): -435.457906
Free energy at 298.15 K (Hartree): -435.50348
Heat capacity at 298.15 K (cal/mol K): 30.835
Atomization energy at 0 K (kcal/mol): -1363.9410122201
Atomization energy at 298.15 K (kcal/mol): -1368.834327402
Atomization enthalpy at 298.15 K (kcal/mol): -1375.352263385
Atomization free energy at 298.15 K (kcal/mol): -1283.1529935241