Molecule SMILES: CC1OC(C)C(=O)C1=O
Rotational constants A, B, C (GHz): 2.32928, 1.59908, 1.01481
Dipole moment mu (Debye): 3.0809
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0992
HOMO-LUMO gap (Hartree): 0.1325
Electronic spatial extent r2 (Bohr^2): 1162.4689
Zero-point vibrational energy (Hartree): 0.133236
Internal energy at 0 K (Hartree): -458.995015
Internal energy at 298.15 K (Hartree): -458.985927
Enthalpy at 298.15 K (Hartree): -458.984983
Free energy at 298.15 K (Hartree): -459.029182
Heat capacity at 298.15 K (cal/mol K): 32.568
Atomization energy at 0 K (kcal/mol): -1705.8593711581
Atomization energy at 298.15 K (kcal/mol): -1715.2657310681
Atomization enthalpy at 298.15 K (kcal/mol): -1724.7486470761
Atomization free energy at 298.15 K (kcal/mol): -1590.9034874121