Molecule SMILES: OCC1C(O)CC11CO1
Rotational constants A, B, C (GHz): 2.66068, 1.27687, 0.97178
Dipole moment mu (Debye): 2.9262
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1222.771
Zero-point vibrational energy (Hartree): 0.157894
Internal energy at 0 K (Hartree): -460.117188
Internal energy at 298.15 K (Hartree): -460.108146
Enthalpy at 298.15 K (Hartree): -460.107202
Free energy at 298.15 K (Hartree): -460.151188
Heat capacity at 298.15 K (cal/mol K): 34.011
Atomization energy at 0 K (kcal/mol): -1782.1814083011
Atomization energy at 298.15 K (kcal/mol): -1793.393739113
Atomization enthalpy at 298.15 K (kcal/mol): -1804.062647131
Atomization free energy at 298.15 K (kcal/mol): -1653.74976878