Molecule SMILES: CC(C(N)=O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.86949, 1.06656, 0.95712
Dipole moment mu (Debye): 2.6021
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 1263.2286
Zero-point vibrational energy (Hartree): 0.121634
Internal energy at 0 K (Hartree): -437.901354
Internal energy at 298.15 K (Hartree): -437.891586
Enthalpy at 298.15 K (Hartree): -437.890642
Free energy at 298.15 K (Hartree): -437.937134
Heat capacity at 298.15 K (cal/mol K): 34.589
Atomization energy at 0 K (kcal/mol): -1635.1579321281
Atomization energy at 298.15 K (kcal/mol): -1643.249033174
Atomization enthalpy at 298.15 K (kcal/mol): -1652.138953177
Atomization free energy at 298.15 K (kcal/mol): -1527.847618038