Molecule SMILES: C#CC(=O)NC(=O)C#C
Rotational constants A, B, C (GHz): 3.4239, 0.96995, 0.75583
Dipole moment mu (Debye): 6.102
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0768
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1372.4741
Zero-point vibrational energy (Hartree): 0.074041
Internal energy at 0 K (Hartree): -435.454215
Internal energy at 298.15 K (Hartree): -435.445186
Enthalpy at 298.15 K (Hartree): -435.444242
Free energy at 298.15 K (Hartree): -435.488988
Heat capacity at 298.15 K (cal/mol K): 31.165
Atomization energy at 0 K (kcal/mol): -1355.259425205
Atomization energy at 298.15 K (kcal/mol): -1360.260044426
Atomization enthalpy at 298.15 K (kcal/mol): -1366.777980409
Atomization free energy at 298.15 K (kcal/mol): -1274.059133096