Molecule SMILES: CC(O)C#CC(N)C#N
Rotational constants A, B, C (GHz): 2.88692, 0.70883, 0.65
Dipole moment mu (Debye): 3.5757
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1757.389
Zero-point vibrational energy (Hartree): 0.134097
Internal energy at 0 K (Hartree): -417.971889
Internal energy at 298.15 K (Hartree): -417.961401
Enthalpy at 298.15 K (Hartree): -417.960457
Free energy at 298.15 K (Hartree): -418.009637
Heat capacity at 298.15 K (cal/mol K): 36.225
Atomization energy at 0 K (kcal/mol): -1667.148340948
Atomization energy at 298.15 K (kcal/mol): -1675.6761882581
Atomization enthalpy at 298.15 K (kcal/mol): -1685.159104266
Atomization free energy at 298.15 K (kcal/mol): -1554.3354004371