Molecule SMILES: C#CC(=O)NCC=O
Rotational constants A, B, C (GHz): 6.03064, 0.91998, 0.8427
Dipole moment mu (Debye): 3.6106
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1270.6786
Zero-point vibrational energy (Hartree): 0.092522
Internal energy at 0 K (Hartree): -398.593704
Internal energy at 298.15 K (Hartree): -398.585123
Enthalpy at 298.15 K (Hartree): -398.584179
Free energy at 298.15 K (Hartree): -398.628149
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1346.29545914
Atomization energy at 298.15 K (kcal/mol): -1352.4651276281
Atomization enthalpy at 298.15 K (kcal/mol): -1359.576687125
Atomization free energy at 298.15 K (kcal/mol): -1260.645500712