Molecule SMILES: CC1=CC(O)CC(=O)C1
Rotational constants A, B, C (GHz): 1.77776, 1.6759, 0.91521
Dipole moment mu (Debye): 3.306
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1275.1386
Zero-point vibrational energy (Hartree): 0.158485
Internal energy at 0 K (Hartree): -423.064839
Internal energy at 298.15 K (Hartree): -423.05588
Enthalpy at 298.15 K (Hartree): -423.054936
Free energy at 298.15 K (Hartree): -423.098641
Heat capacity at 298.15 K (cal/mol K): 33.77
Atomization energy at 0 K (kcal/mol): -1886.0077924231
Atomization energy at 298.15 K (kcal/mol): -1897.272833991
Atomization enthalpy at 298.15 K (kcal/mol): -1907.941742009
Atomization free energy at 298.15 K (kcal/mol): -1757.707929792