Molecule SMILES: OCC1C2OCC(=O)C12
Rotational constants A, B, C (GHz): 2.84366, 1.22851, 1.11879
Dipole moment mu (Debye): 1.2953
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1138.8411
Zero-point vibrational energy (Hartree): 0.13525
Internal energy at 0 K (Hartree): -458.950973
Internal energy at 298.15 K (Hartree): -458.94256
Enthalpy at 298.15 K (Hartree): -458.941616
Free energy at 298.15 K (Hartree): -458.984726
Heat capacity at 298.15 K (cal/mol K): 30.661
Atomization energy at 0 K (kcal/mol): -1678.2226197801
Atomization energy at 298.15 K (kcal/mol): -1688.0525482651
Atomization enthalpy at 298.15 K (kcal/mol): -1697.5354642731
Atomization free energy at 298.15 K (kcal/mol): -1563.0069473081