Molecule SMILES: OCC1OCC11CO1
Rotational constants A, B, C (GHz): 3.9232, 1.49963, 1.22216
Dipole moment mu (Debye): 2.34
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 979.1549
Zero-point vibrational energy (Hartree): 0.129531
Internal energy at 0 K (Hartree): -420.820642
Internal energy at 298.15 K (Hartree): -420.812944
Enthalpy at 298.15 K (Hartree): -420.812
Free energy at 298.15 K (Hartree): -420.853119
Heat capacity at 298.15 K (cal/mol K): 27.962
Atomization energy at 0 K (kcal/mol): -1500.2867952491
Atomization energy at 298.15 K (kcal/mol): -1509.676212416
Atomization enthalpy at 298.15 K (kcal/mol): -1518.566759928
Atomization free energy at 298.15 K (kcal/mol): -1393.397539698