Molecule SMILES: O=C1OCC11C2COC12
Rotational constants A, B, C (GHz): 3.21504, 1.53288, 1.22545
Dipole moment mu (Debye): 4.8638
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 992.8602
Zero-point vibrational energy (Hartree): 0.112952
Internal energy at 0 K (Hartree): -457.727765
Internal energy at 298.15 K (Hartree): -457.720647
Enthalpy at 298.15 K (Hartree): -457.719703
Free energy at 298.15 K (Hartree): -457.759655
Heat capacity at 298.15 K (cal/mol K): 26.651
Atomization energy at 0 K (kcal/mol): -1538.5002108221
Atomization energy at 298.15 K (kcal/mol): -1547.365657974
Atomization enthalpy at 298.15 K (kcal/mol): -1555.662581972
Atomization free energy at 298.15 K (kcal/mol): -1435.4864508551