Molecule SMILES: OCC12CC(O1)C1OC21
Rotational constants A, B, C (GHz): 3.5032, 1.45052, 1.28151
Dipole moment mu (Debye): 2.5557
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1000.2412
Zero-point vibrational energy (Hartree): 0.136243
Internal energy at 0 K (Hartree): -458.890747
Internal energy at 298.15 K (Hartree): -458.883572
Enthalpy at 298.15 K (Hartree): -458.882627
Free energy at 298.15 K (Hartree): -458.922291
Heat capacity at 298.15 K (cal/mol K): 28.792
Atomization energy at 0 K (kcal/mol): -1640.4302627461
Atomization energy at 298.15 K (kcal/mol): -1651.0370473731
Atomization enthalpy at 298.15 K (kcal/mol): -1660.5193358721
Atomization free energy at 298.15 K (kcal/mol): -1523.828422893