Molecule SMILES: C#CC(=O)c1ccon1
Rotational constants A, B, C (GHz): 3.71784, 1.24197, 0.93097
Dipole moment mu (Debye): 1.5043
Isotropic polarizability alpha (Bohr^3): 69.0
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1138.527
Zero-point vibrational energy (Hartree): 0.076661
Internal energy at 0 K (Hartree): -435.450219
Internal energy at 298.15 K (Hartree): -435.442743
Enthalpy at 298.15 K (Hartree): -435.441799
Free energy at 298.15 K (Hartree): -435.482922
Heat capacity at 298.15 K (cal/mol K): 26.728
Atomization energy at 0 K (kcal/mol): -1352.751899241
Atomization energy at 298.15 K (kcal/mol): -1358.7270399391
Atomization enthalpy at 298.15 K (kcal/mol): -1365.244975922
Atomization free energy at 298.15 K (kcal/mol): -1270.252663502