Molecule SMILES: OCC12CC(O1)C2=O
Rotational constants A, B, C (GHz): 3.13125, 1.97521, 1.53624
Dipole moment mu (Debye): 1.7079
Isotropic polarizability alpha (Bohr^3): 58.12
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 835.5489
Zero-point vibrational energy (Hartree): 0.105667
Internal energy at 0 K (Hartree): -419.608212
Internal energy at 298.15 K (Hartree): -419.600872
Enthalpy at 298.15 K (Hartree): -419.599928
Free energy at 298.15 K (Hartree): -419.640391
Heat capacity at 298.15 K (cal/mol K): 26.591
Atomization energy at 0 K (kcal/mol): -1367.327678293
Atomization energy at 298.15 K (kcal/mol): -1375.164638194
Atomization enthalpy at 298.15 K (kcal/mol): -1382.869193696
Atomization free energy at 298.15 K (kcal/mol): -1273.6223868321