Molecule SMILES: OCC(=O)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.77296, 1.08854, 0.98117
Dipole moment mu (Debye): 3.386
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1219.6425
Zero-point vibrational energy (Hartree): 0.134089
Internal energy at 0 K (Hartree): -458.900153
Internal energy at 298.15 K (Hartree): -458.891827
Enthalpy at 298.15 K (Hartree): -458.890883
Free energy at 298.15 K (Hartree): -458.93413
Heat capacity at 298.15 K (cal/mol K): 30.822
Atomization energy at 0 K (kcal/mol): -1646.3326124001
Atomization energy at 298.15 K (kcal/mol): -1656.217134168
Atomization enthalpy at 298.15 K (kcal/mol): -1665.700050176
Atomization free energy at 298.15 K (kcal/mol): -1531.257501944