Molecule SMILES: OCC12C3CC1OC23
Rotational constants A, B, C (GHz): 4.10017, 1.72051, 1.58507
Dipole moment mu (Debye): 1.7643
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 852.4044
Zero-point vibrational energy (Hartree): 0.130925
Internal energy at 0 K (Hartree): -383.660292
Internal energy at 298.15 K (Hartree): -383.653445
Enthalpy at 298.15 K (Hartree): -383.652501
Free energy at 298.15 K (Hartree): -383.691494
Heat capacity at 298.15 K (cal/mol K): 26.273
Atomization energy at 0 K (kcal/mol): -1536.3415798621
Atomization energy at 298.15 K (kcal/mol): -1546.2656346971
Atomization enthalpy at 298.15 K (kcal/mol): -1555.156182209
Atomization free energy at 298.15 K (kcal/mol): -1428.908274008