Molecule SMILES: COC(C#N)C#CC=O
Rotational constants A, B, C (GHz): 3.2715, 0.73024, 0.61352
Dipole moment mu (Debye): 4.3218
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0824
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1715.0323
Zero-point vibrational energy (Hartree): 0.097332
Internal energy at 0 K (Hartree): -436.642252
Internal energy at 298.15 K (Hartree): -436.632377
Enthalpy at 298.15 K (Hartree): -436.631433
Free energy at 298.15 K (Hartree): -436.678921
Heat capacity at 298.15 K (cal/mol K): 31.948
Atomization energy at 0 K (kcal/mol): -1472.911715124
Atomization energy at 298.15 K (kcal/mol): -1479.1585672191
Atomization enthalpy at 298.15 K (kcal/mol): -1486.862495212
Atomization free energy at 298.15 K (kcal/mol): -1379.530218307