Molecule SMILES: OC12CC(O)(C1)C2
Rotational constants A, B, C (GHz): 6.02667, 2.05106, 2.04718
Dipole moment mu (Debye): 1.2552
Isotropic polarizability alpha (Bohr^3): 57.1
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 680.1462
Zero-point vibrational energy (Hartree): 0.124842
Internal energy at 0 K (Hartree): -345.602096
Internal energy at 298.15 K (Hartree): -345.595662
Enthalpy at 298.15 K (Hartree): -345.594718
Free energy at 298.15 K (Hartree): -345.63177
Heat capacity at 298.15 K (cal/mol K): 25.692
Atomization energy at 0 K (kcal/mol): -1403.6711170461
Atomization energy at 298.15 K (kcal/mol): -1412.9651528451
Atomization enthalpy at 298.15 K (kcal/mol): -1421.263331861
Atomization free energy at 298.15 K (kcal/mol): -1304.406095845