Molecule SMILES: C#CC(=O)c1ccc[nH]1
Rotational constants A, B, C (GHz): 3.71586, 1.22372, 0.92056
Dipole moment mu (Debye): 2.4451
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1179.8048
Zero-point vibrational energy (Hartree): 0.101714
Internal energy at 0 K (Hartree): -399.573651
Internal energy at 298.15 K (Hartree): -399.565957
Enthalpy at 298.15 K (Hartree): -399.565013
Free energy at 298.15 K (Hartree): -399.606178
Heat capacity at 298.15 K (cal/mol K): 28.687
Atomization energy at 0 K (kcal/mol): -1566.5398229781
Atomization energy at 298.15 K (kcal/mol): -1574.1558997111
Atomization enthalpy at 298.15 K (kcal/mol): -1581.859827704
Atomization free energy at 298.15 K (kcal/mol): -1470.8152075551