Molecule SMILES: CC(=O)C(O)C#CC#N
Rotational constants A, B, C (GHz): 3.2058, 0.79362, 0.68322
Dipole moment mu (Debye): 4.398
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1560.7704
Zero-point vibrational energy (Hartree): 0.097888
Internal energy at 0 K (Hartree): -436.684155
Internal energy at 298.15 K (Hartree): -436.67463
Enthalpy at 298.15 K (Hartree): -436.673686
Free energy at 298.15 K (Hartree): -436.720208
Heat capacity at 298.15 K (cal/mol K): 32.347
Atomization energy at 0 K (kcal/mol): -1499.206224751
Atomization energy at 298.15 K (kcal/mol): -1505.672704996
Atomization enthalpy at 298.15 K (kcal/mol): -1513.376632989
Atomization free energy at 298.15 K (kcal/mol): -1405.43818239