Molecule SMILES: OC12CC1OCCOC2
Rotational constants A, B, C (GHz): 2.49407, 1.6683, 1.22738
Dipole moment mu (Debye): 1.2555
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1054.7578
Zero-point vibrational energy (Hartree): 0.159978
Internal energy at 0 K (Hartree): -460.1326
Internal energy at 298.15 K (Hartree): -460.124694
Enthalpy at 298.15 K (Hartree): -460.123749
Free energy at 298.15 K (Hartree): -460.164569
Heat capacity at 298.15 K (cal/mol K): 31.708
Atomization energy at 0 K (kcal/mol): -1791.8525770091
Atomization energy at 298.15 K (kcal/mol): -1803.777758045
Atomization enthalpy at 298.15 K (kcal/mol): -1814.446038554
Atomization free energy at 298.15 K (kcal/mol): -1662.146466709