Molecule SMILES: CC(=O)C#CC(=O)NC
Rotational constants A, B, C (GHz): 4.54679, 0.6107, 0.57327
Dipole moment mu (Debye): 3.271
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0686
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1928.1919
Zero-point vibrational energy (Hartree): 0.121052
Internal energy at 0 K (Hartree): -437.902249
Internal energy at 298.15 K (Hartree): -437.89164
Enthalpy at 298.15 K (Hartree): -437.890696
Free energy at 298.15 K (Hartree): -437.940611
Heat capacity at 298.15 K (cal/mol K): 34.513
Atomization energy at 0 K (kcal/mol): -1635.719552683
Atomization energy at 298.15 K (kcal/mol): -1643.28291866
Atomization enthalpy at 298.15 K (kcal/mol): -1652.172838663
Atomization free energy at 298.15 K (kcal/mol): -1530.029466831