Molecule SMILES: C#CC(=O)c1cc[nH]c1
Rotational constants A, B, C (GHz): 3.59714, 1.21658, 0.90911
Dipole moment mu (Debye): 5.5103
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1189.4296
Zero-point vibrational energy (Hartree): 0.101525
Internal energy at 0 K (Hartree): -399.567778
Internal energy at 298.15 K (Hartree): -399.559982
Enthalpy at 298.15 K (Hartree): -399.559038
Free energy at 298.15 K (Hartree): -399.600469
Heat capacity at 298.15 K (cal/mol K): 29.036
Atomization energy at 0 K (kcal/mol): -1562.854462621
Atomization energy at 298.15 K (kcal/mol): -1570.406533436
Atomization enthalpy at 298.15 K (kcal/mol): -1578.110461429
Atomization free energy at 298.15 K (kcal/mol): -1467.2327586741