Molecule SMILES: C#CC1=CC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.37183, 1.28602, 0.93095
Dipole moment mu (Debye): 1.7527
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.1066
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1134.2291
Zero-point vibrational energy (Hartree): 0.07735
Internal energy at 0 K (Hartree): -435.531323
Internal energy at 298.15 K (Hartree): -435.523799
Enthalpy at 298.15 K (Hartree): -435.522854
Free energy at 298.15 K (Hartree): -435.563548
Heat capacity at 298.15 K (cal/mol K): 27.829
Atomization energy at 0 K (kcal/mol): -1403.645389177
Atomization energy at 298.15 K (kcal/mol): -1409.590409443
Atomization enthalpy at 298.15 K (kcal/mol): -1416.107717917
Atomization free energy at 298.15 K (kcal/mol): -1320.846204136