Molecule SMILES: OCC12C3CC1OCC23
Rotational constants A, B, C (GHz): 2.69098, 1.51802, 1.35256
Dipole moment mu (Debye): 2.3352
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1038.2265
Zero-point vibrational energy (Hartree): 0.160927
Internal energy at 0 K (Hartree): -422.990215
Internal energy at 298.15 K (Hartree): -422.982477
Enthalpy at 298.15 K (Hartree): -422.981533
Free energy at 298.15 K (Hartree): -423.022619
Heat capacity at 298.15 K (cal/mol K): 30.216
Atomization energy at 0 K (kcal/mol): -1839.180560807
Atomization energy at 298.15 K (kcal/mol): -1851.2117908641
Atomization enthalpy at 298.15 K (kcal/mol): -1861.880698882
Atomization free energy at 298.15 K (kcal/mol): -1710.0034405941