Molecule SMILES: CC(C#C)C(N)=O
Rotational constants A, B, C (GHz): 4.02057, 2.2378, 1.51834
Dipole moment mu (Debye): 3.0247
Isotropic polarizability alpha (Bohr^3): 59.59
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 783.103
Zero-point vibrational energy (Hartree): 0.111508
Internal energy at 0 K (Hartree): -324.583096
Internal energy at 298.15 K (Hartree): -324.575038
Enthalpy at 298.15 K (Hartree): -324.574094
Free energy at 298.15 K (Hartree): -324.615648
Heat capacity at 298.15 K (cal/mol K): 28.782
Atomization energy at 0 K (kcal/mol): -1379.8201274651
Atomization energy at 298.15 K (kcal/mol): -1387.2065359041
Atomization enthalpy at 298.15 K (kcal/mol): -1394.911718915
Atomization free energy at 298.15 K (kcal/mol): -1288.9944748051