Molecule SMILES: OCC1C2OC3C2OC13
Rotational constants A, B, C (GHz): 3.52565, 1.40571, 1.24548
Dipole moment mu (Debye): 1.2937
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1016.0242
Zero-point vibrational energy (Hartree): 0.137027
Internal energy at 0 K (Hartree): -458.892003
Internal energy at 298.15 K (Hartree): -458.884908
Enthalpy at 298.15 K (Hartree): -458.883963
Free energy at 298.15 K (Hartree): -458.923991
Heat capacity at 298.15 K (cal/mol K): 27.936
Atomization energy at 0 K (kcal/mol): -1641.2184140501
Atomization energy at 298.15 K (kcal/mol): -1651.875399397
Atomization enthalpy at 298.15 K (kcal/mol): -1661.357687896
Atomization free energy at 298.15 K (kcal/mol): -1524.895188193