Molecule SMILES: OCC12C(O)C1C1CC21
Rotational constants A, B, C (GHz): 2.39954, 1.4461, 1.20758
Dipole moment mu (Debye): 2.4385
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1114.9601
Zero-point vibrational energy (Hartree): 0.158528
Internal energy at 0 K (Hartree): -422.935167
Internal energy at 298.15 K (Hartree): -422.926587
Enthalpy at 298.15 K (Hartree): -422.925643
Free energy at 298.15 K (Hartree): -422.968211
Heat capacity at 298.15 K (cal/mol K): 33.384
Atomization energy at 0 K (kcal/mol): -1804.637445375
Atomization energy at 298.15 K (kcal/mol): -1816.140312854
Atomization enthalpy at 298.15 K (kcal/mol): -1826.809220872
Atomization free energy at 298.15 K (kcal/mol): -1675.8619309221