Molecule SMILES: CC(C#C)C(=O)C(C)=O
Rotational constants A, B, C (GHz): 2.98922, 1.06016, 0.901
Dipole moment mu (Debye): 0.6992
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.1531
Electronic spatial extent r2 (Bohr^2): 1329.5786
Zero-point vibrational energy (Hartree): 0.130876
Internal energy at 0 K (Hartree): -421.824538
Internal energy at 298.15 K (Hartree): -421.8141
Enthalpy at 298.15 K (Hartree): -421.813156
Free energy at 298.15 K (Hartree): -421.860984
Heat capacity at 298.15 K (cal/mol K): 36.106
Atomization energy at 0 K (kcal/mol): -1735.5593721281
Atomization energy at 298.15 K (kcal/mol): -1744.1192223971
Atomization enthalpy at 298.15 K (kcal/mol): -1753.602138405
Atomization free energy at 298.15 K (kcal/mol): -1622.289605065