Molecule SMILES: CC(O)C1CC2OC12
Rotational constants A, B, C (GHz): 3.92149, 1.54919, 1.28325
Dipole moment mu (Debye): 1.5649
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 984.7986
Zero-point vibrational energy (Hartree): 0.15254
Internal energy at 0 K (Hartree): -384.897511
Internal energy at 298.15 K (Hartree): -384.889453
Enthalpy at 298.15 K (Hartree): -384.888509
Free energy at 298.15 K (Hartree): -384.929925
Heat capacity at 298.15 K (cal/mol K): 30.287
Atomization energy at 0 K (kcal/mol): -1684.8560174191
Atomization energy at 298.15 K (kcal/mol): -1695.797264343
Atomization enthalpy at 298.15 K (kcal/mol): -1705.873803865
Atomization free energy at 298.15 K (kcal/mol): -1564.812290701