Molecule SMILES: CC(O)C#CC(O)C#N
Rotational constants A, B, C (GHz): 2.92798, 0.70227, 0.65445
Dipole moment mu (Debye): 3.0141
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1737.075
Zero-point vibrational energy (Hartree): 0.12133
Internal energy at 0 K (Hartree): -437.849839
Internal energy at 298.15 K (Hartree): -437.839543
Enthalpy at 298.15 K (Hartree): -437.838599
Free energy at 298.15 K (Hartree): -437.886815
Heat capacity at 298.15 K (cal/mol K): 35.419
Atomization energy at 0 K (kcal/mol): -1602.831805993
Atomization energy at 298.15 K (kcal/mol): -1610.5915822871
Atomization enthalpy at 298.15 K (kcal/mol): -1619.48150229
Atomization free energy at 298.15 K (kcal/mol): -1496.271992667