Molecule SMILES: C1OCC11C2OCOC12
Rotational constants A, B, C (GHz): 3.73123, 1.2659, 1.23553
Dipole moment mu (Debye): 1.1508
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1052.2292
Zero-point vibrational energy (Hartree): 0.1366
Internal energy at 0 K (Hartree): -458.897825
Internal energy at 298.15 K (Hartree): -458.890366
Enthalpy at 298.15 K (Hartree): -458.889422
Free energy at 298.15 K (Hartree): -458.930253
Heat capacity at 298.15 K (cal/mol K): 27.657
Atomization energy at 0 K (kcal/mol): -1644.8717714481
Atomization energy at 298.15 K (kcal/mol): -1655.300343519
Atomization enthalpy at 298.15 K (kcal/mol): -1664.783259527
Atomization free energy at 298.15 K (kcal/mol): -1528.8246495511