Molecule SMILES: C(C#CC=O)C(=O)N
Rotational constants A, B, C (GHz): 8.40181, 0.74743, 0.69369
Dipole moment mu (Debye): 5.7288
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1496.4806
Zero-point vibrational energy (Hartree): 0.092576
Internal energy at 0 K (Hartree): -398.607276
Internal energy at 298.15 K (Hartree): -398.59804
Enthalpy at 298.15 K (Hartree): -398.597095
Free energy at 298.15 K (Hartree): -398.644025
Heat capacity at 298.15 K (cal/mol K): 29.561
Atomization energy at 0 K (kcal/mol): -1354.812011288
Atomization energy at 298.15 K (kcal/mol): -1360.570661381
Atomization enthalpy at 298.15 K (kcal/mol): -1367.681593369
Atomization free energy at 298.15 K (kcal/mol): -1270.607833596