Molecule SMILES: OC1CC2COC12
Rotational constants A, B, C (GHz): 4.82682, 2.63739, 2.13291
Dipole moment mu (Debye): 2.9561
Isotropic polarizability alpha (Bohr^3): 56.51
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 647.1013
Zero-point vibrational energy (Hartree): 0.125642
Internal energy at 0 K (Hartree): -345.605421
Internal energy at 298.15 K (Hartree): -345.59913
Enthalpy at 298.15 K (Hartree): -345.598185
Free energy at 298.15 K (Hartree): -345.635634
Heat capacity at 298.15 K (cal/mol K): 23.566
Atomization energy at 0 K (kcal/mol): -1405.757584471
Atomization energy at 298.15 K (kcal/mol): -1415.1413540571
Atomization enthalpy at 298.15 K (kcal/mol): -1423.438905564
Atomization free energy at 298.15 K (kcal/mol): -1306.830790621