Molecule SMILES: CC#CC(=O)N(C)C=O
Rotational constants A, B, C (GHz): 3.87864, 0.83486, 0.69296
Dipole moment mu (Debye): 5.1605
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1569.863
Zero-point vibrational energy (Hartree): 0.121487
Internal energy at 0 K (Hartree): -437.913705
Internal energy at 298.15 K (Hartree): -437.903409
Enthalpy at 298.15 K (Hartree): -437.902465
Free energy at 298.15 K (Hartree): -437.952955
Heat capacity at 298.15 K (cal/mol K): 33.652
Atomization energy at 0 K (kcal/mol): -1642.908295787
Atomization energy at 298.15 K (kcal/mol): -1650.6680720811
Atomization enthalpy at 298.15 K (kcal/mol): -1659.5579920841
Atomization free energy at 298.15 K (kcal/mol): -1537.775437927