Molecule SMILES: C#CC(=O)c1ccco1
Rotational constants A, B, C (GHz): 3.58655, 1.28781, 0.94757
Dipole moment mu (Debye): 3.449
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0751
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1140.8508
Zero-point vibrational energy (Hartree): 0.088732
Internal energy at 0 K (Hartree): -419.432419
Internal energy at 298.15 K (Hartree): -419.424843
Enthalpy at 298.15 K (Hartree): -419.423899
Free energy at 298.15 K (Hartree): -419.465036
Heat capacity at 298.15 K (cal/mol K): 27.623
Atomization energy at 0 K (kcal/mol): -1490.1864103851
Atomization energy at 298.15 K (kcal/mol): -1496.987980436
Atomization enthalpy at 298.15 K (kcal/mol): -1504.098912424
Atomization free energy at 298.15 K (kcal/mol): -1401.255834905