Molecule SMILES: OCC1OCC2(O)CC12
Rotational constants A, B, C (GHz): 4.02305, 1.062, 0.9469
Dipole moment mu (Debye): 1.9702
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1252.3556
Zero-point vibrational energy (Hartree): 0.159247
Internal energy at 0 K (Hartree): -460.142926
Internal energy at 298.15 K (Hartree): -460.13439
Enthalpy at 298.15 K (Hartree): -460.133446
Free energy at 298.15 K (Hartree): -460.175901
Heat capacity at 298.15 K (cal/mol K): 33.046
Atomization energy at 0 K (kcal/mol): -1798.3322349431
Atomization energy at 298.15 K (kcal/mol): -1809.862085309
Atomization enthalpy at 298.15 K (kcal/mol): -1820.530993327
Atomization free energy at 298.15 K (kcal/mol): -1669.257398697