Molecule SMILES: CC(O)C1=CC2OC2C1
Rotational constants A, B, C (GHz): 3.73524, 1.07652, 0.91562
Dipole moment mu (Debye): 2.1347
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1291.4713
Zero-point vibrational energy (Hartree): 0.158709
Internal energy at 0 K (Hartree): -423.01359
Internal energy at 298.15 K (Hartree): -423.005072
Enthalpy at 298.15 K (Hartree): -423.004128
Free energy at 298.15 K (Hartree): -423.046925
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -1853.8485836821
Atomization energy at 298.15 K (kcal/mol): -1865.3903567191
Atomization enthalpy at 298.15 K (kcal/mol): -1876.059264737
Atomization free energy at 298.15 K (kcal/mol): -1725.2556743481