Molecule SMILES: CC(=O)OC1C2CC1O2
Rotational constants A, B, C (GHz): 4.33409, 1.02994, 0.95277
Dipole moment mu (Debye): 2.8983
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1256.5429
Zero-point vibrational energy (Hartree): 0.134098
Internal energy at 0 K (Hartree): -458.924272
Internal energy at 298.15 K (Hartree): -458.915881
Enthalpy at 298.15 K (Hartree): -458.914937
Free energy at 298.15 K (Hartree): -458.958823
Heat capacity at 298.15 K (cal/mol K): 30.188
Atomization energy at 0 K (kcal/mol): -1661.4675019711
Atomization energy at 298.15 K (kcal/mol): -1671.311235654
Atomization enthalpy at 298.15 K (kcal/mol): -1680.794151662
Atomization free energy at 298.15 K (kcal/mol): -1546.752581681