Molecule SMILES: C#CC1=CC(=O)CCN1
Rotational constants A, B, C (GHz): 3.26758, 1.19254, 0.8941
Dipole moment mu (Debye): 5.0322
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1644
Electronic spatial extent r2 (Bohr^2): 1239.8706
Zero-point vibrational energy (Hartree): 0.124977
Internal energy at 0 K (Hartree): -400.755897
Internal energy at 298.15 K (Hartree): -400.747813
Enthalpy at 298.15 K (Hartree): -400.746869
Free energy at 298.15 K (Hartree): -400.78851
Heat capacity at 298.15 K (cal/mol K): 30.899
Atomization energy at 0 K (kcal/mol): -1680.558208278
Atomization energy at 298.15 K (kcal/mol): -1689.7066619891
Atomization enthalpy at 298.15 K (kcal/mol): -1698.596581992
Atomization free energy at 298.15 K (kcal/mol): -1571.516596857