Molecule SMILES: CC#CC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.45635, 1.14249, 0.91454
Dipole moment mu (Debye): 0.727
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1206.0237
Zero-point vibrational energy (Hartree): 0.093048
Internal energy at 0 K (Hartree): -398.62237
Internal energy at 298.15 K (Hartree): -398.613324
Enthalpy at 298.15 K (Hartree): -398.61238
Free energy at 298.15 K (Hartree): -398.658847
Heat capacity at 298.15 K (cal/mol K): 29.833
Atomization energy at 0 K (kcal/mol): -1364.2836321341
Atomization energy at 298.15 K (kcal/mol): -1370.161508937
Atomization enthalpy at 298.15 K (kcal/mol): -1377.273068434
Atomization free energy at 298.15 K (kcal/mol): -1279.908771994