Molecule SMILES: C#CC(=O)C1=CCOC1
Rotational constants A, B, C (GHz): 3.34356, 1.16427, 0.87299
Dipole moment mu (Debye): 1.4549
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0842
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 1247.3595
Zero-point vibrational energy (Hartree): 0.110926
Internal energy at 0 K (Hartree): -420.601692
Internal energy at 298.15 K (Hartree): -420.593205
Enthalpy at 298.15 K (Hartree): -420.59226
Free energy at 298.15 K (Hartree): -420.635845
Heat capacity at 298.15 K (cal/mol K): 29.894
Atomization energy at 0 K (kcal/mol): -1596.0641214281
Atomization energy at 298.15 K (kcal/mol): -1604.071136268
Atomization enthalpy at 298.15 K (kcal/mol): -1612.367432757
Atomization free energy at 298.15 K (kcal/mol): -1494.7264380001