Molecule SMILES: OCC12C3C1C1C3OC21
Rotational constants A, B, C (GHz): 3.29993, 1.61535, 1.38309
Dipole moment mu (Debye): 2.6246
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 953.6024
Zero-point vibrational energy (Hartree): 0.136627
Internal energy at 0 K (Hartree): -421.731414
Internal energy at 298.15 K (Hartree): -421.724385
Enthalpy at 298.15 K (Hartree): -421.723441
Free energy at 298.15 K (Hartree): -421.763122
Heat capacity at 298.15 K (cal/mol K): 27.912
Atomization energy at 0 K (kcal/mol): -1677.123224012
Atomization energy at 298.15 K (kcal/mol): -1687.822252462
Atomization enthalpy at 298.15 K (kcal/mol): -1697.30516847
Atomization free energy at 298.15 K (kcal/mol): -1560.880319307