Molecule SMILES: CC1=CC(=O)C(C)(O)C1
Rotational constants A, B, C (GHz): 2.59192, 1.35482, 1.10009
Dipole moment mu (Debye): 3.5703
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1184.1142
Zero-point vibrational energy (Hartree): 0.15754
Internal energy at 0 K (Hartree): -423.078247
Internal energy at 298.15 K (Hartree): -423.069013
Enthalpy at 298.15 K (Hartree): -423.068069
Free energy at 298.15 K (Hartree): -423.112037
Heat capacity at 298.15 K (cal/mol K): 34.799
Atomization energy at 0 K (kcal/mol): -1894.421433095
Atomization energy at 298.15 K (kcal/mol): -1905.513909688
Atomization enthalpy at 298.15 K (kcal/mol): -1916.182817706
Atomization free energy at 298.15 K (kcal/mol): -1766.114040356