Molecule SMILES: OC1CC2OCC12
Rotational constants A, B, C (GHz): 4.44392, 2.76194, 2.25387
Dipole moment mu (Debye): 1.077
Isotropic polarizability alpha (Bohr^3): 55.82
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 631.1561
Zero-point vibrational energy (Hartree): 0.125748
Internal energy at 0 K (Hartree): -345.609374
Internal energy at 298.15 K (Hartree): -345.603122
Enthalpy at 298.15 K (Hartree): -345.602178
Free energy at 298.15 K (Hartree): -345.640064
Heat capacity at 298.15 K (cal/mol K): 23.498
Atomization energy at 0 K (kcal/mol): -1408.238127548
Atomization energy at 298.15 K (kcal/mol): -1417.646369985
Atomization enthalpy at 298.15 K (kcal/mol): -1425.944549001
Atomization free energy at 298.15 K (kcal/mol): -1309.610655491