Molecule SMILES: CC(O)C1OC1CCO
Rotational constants A, B, C (GHz): 3.18167, 0.73113, 0.67963
Dipole moment mu (Debye): 0.5018
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1735.7408
Zero-point vibrational energy (Hartree): 0.179333
Internal energy at 0 K (Hartree): -461.332959
Internal energy at 298.15 K (Hartree): -461.322112
Enthalpy at 298.15 K (Hartree): -461.321168
Free energy at 298.15 K (Hartree): -461.370395
Heat capacity at 298.15 K (cal/mol K): 38.13
Atomization energy at 0 K (kcal/mol): -1917.2370328261
Atomization energy at 298.15 K (kcal/mol): -1929.093815381
Atomization enthalpy at 298.15 K (kcal/mol): -1940.9487154091
Atomization free energy at 298.15 K (kcal/mol): -1777.590552457