Molecule SMILES: C(CO)C(=O)C#CC#N
Rotational constants A, B, C (GHz): 5.02554, 0.56061, 0.5075
Dipole moment mu (Debye): 3.9947
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.1058
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1993.3181
Zero-point vibrational energy (Hartree): 0.098327
Internal energy at 0 K (Hartree): -436.673208
Internal energy at 298.15 K (Hartree): -436.663541
Enthalpy at 298.15 K (Hartree): -436.662597
Free energy at 298.15 K (Hartree): -436.709375
Heat capacity at 298.15 K (cal/mol K): 32.103
Atomization energy at 0 K (kcal/mol): -1492.3368837281
Atomization energy at 298.15 K (kcal/mol): -1498.714257695
Atomization enthalpy at 298.15 K (kcal/mol): -1506.418185688
Atomization free energy at 298.15 K (kcal/mol): -1398.6403773931