Molecule SMILES: C#CC(=O)c1ccoc1
Rotational constants A, B, C (GHz): 3.62142, 1.21659, 0.91066
Dipole moment mu (Debye): 2.8254
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1171.0381
Zero-point vibrational energy (Hartree): 0.088809
Internal energy at 0 K (Hartree): -419.431117
Internal energy at 298.15 K (Hartree): -419.423519
Enthalpy at 298.15 K (Hartree): -419.422575
Free energy at 298.15 K (Hartree): -419.463793
Heat capacity at 298.15 K (cal/mol K): 27.718
Atomization energy at 0 K (kcal/mol): -1489.369393667
Atomization energy at 298.15 K (kcal/mol): -1496.1571585201
Atomization enthalpy at 298.15 K (kcal/mol): -1503.268090508
Atomization free energy at 298.15 K (kcal/mol): -1400.4758412181