Molecule SMILES: CC(OC=O)C#CC#N
Rotational constants A, B, C (GHz): 2.71432, 0.75536, 0.6086
Dipole moment mu (Debye): 4.749
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2969
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1700.2582
Zero-point vibrational energy (Hartree): 0.098385
Internal energy at 0 K (Hartree): -436.689229
Internal energy at 298.15 K (Hartree): -436.679822
Enthalpy at 298.15 K (Hartree): -436.678877
Free energy at 298.15 K (Hartree): -436.725175
Heat capacity at 298.15 K (cal/mol K): 31.467
Atomization energy at 0 K (kcal/mol): -1502.3902054171
Atomization energy at 298.15 K (kcal/mol): -1508.930731724
Atomization enthalpy at 298.15 K (kcal/mol): -1516.634032208
Atomization free energy at 298.15 K (kcal/mol): -1408.555019593