Molecule SMILES: C#CC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.84199, 2.24324, 1.53301
Dipole moment mu (Debye): 0.844
Isotropic polarizability alpha (Bohr^3): 50.95
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0938
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 719.4434
Zero-point vibrational energy (Hartree): 0.064803
Internal energy at 0 K (Hartree): -359.317823
Internal energy at 298.15 K (Hartree): -359.310674
Enthalpy at 298.15 K (Hartree): -359.30973
Free energy at 298.15 K (Hartree): -359.349183
Heat capacity at 298.15 K (cal/mol K): 24.719
Atomization energy at 0 K (kcal/mol): -1077.368319573
Atomization energy at 298.15 K (kcal/mol): -1081.770295208
Atomization enthalpy at 298.15 K (kcal/mol): -1087.103494199
Atomization free energy at 298.15 K (kcal/mol): -1012.280576057