Molecule SMILES: C1C2OC3C2OCOC13
Rotational constants A, B, C (GHz): 3.17909, 1.88922, 1.63631
Dipole moment mu (Debye): 0.492
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 856.9997
Zero-point vibrational energy (Hartree): 0.139462
Internal energy at 0 K (Hartree): -458.932045
Internal energy at 298.15 K (Hartree): -458.925969
Enthalpy at 298.15 K (Hartree): -458.925025
Free energy at 298.15 K (Hartree): -458.962244
Heat capacity at 298.15 K (cal/mol K): 25.527
Atomization energy at 0 K (kcal/mol): -1666.3451294281
Atomization energy at 298.15 K (kcal/mol): -1677.641546446
Atomization enthalpy at 298.15 K (kcal/mol): -1687.124462454
Atomization free energy at 298.15 K (kcal/mol): -1548.89928997