Molecule SMILES: C#CC(=O)NC=O
Rotational constants A, B, C (GHz): 8.29503, 1.59739, 1.33945
Dipole moment mu (Debye): 5.7352
Isotropic polarizability alpha (Bohr^3): 53.04
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 805.7211
Zero-point vibrational energy (Hartree): 0.064901
Internal energy at 0 K (Hartree): -359.31705
Internal energy at 298.15 K (Hartree): -359.310041
Enthalpy at 298.15 K (Hartree): -359.309097
Free energy at 298.15 K (Hartree): -359.34852
Heat capacity at 298.15 K (cal/mol K): 23.417
Atomization energy at 0 K (kcal/mol): -1076.883255116
Atomization energy at 298.15 K (kcal/mol): -1081.373082011
Atomization enthalpy at 298.15 K (kcal/mol): -1086.706281002
Atomization free energy at 298.15 K (kcal/mol): -1011.86453759