Molecule SMILES: c1c[nH]cc1C#CC=O
Rotational constants A, B, C (GHz): 7.69246, 0.65807, 0.60621
Dipole moment mu (Debye): 6.4017
Isotropic polarizability alpha (Bohr^3): 90.66
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1703.6513
Zero-point vibrational energy (Hartree): 0.101915
Internal energy at 0 K (Hartree): -399.569696
Internal energy at 298.15 K (Hartree): -399.561695
Enthalpy at 298.15 K (Hartree): -399.560751
Free energy at 298.15 K (Hartree): -399.603317
Heat capacity at 298.15 K (cal/mol K): 28.405
Atomization energy at 0 K (kcal/mol): -1564.0580248831
Atomization energy at 298.15 K (kcal/mol): -1571.481456353
Atomization enthalpy at 298.15 K (kcal/mol): -1579.185384346
Atomization free energy at 298.15 K (kcal/mol): -1469.019904306