Molecule SMILES: CC1OCOC1(C)CO
Rotational constants A, B, C (GHz): 2.44722, 1.42422, 1.18405
Dipole moment mu (Debye): 1.8852
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1151.7626
Zero-point vibrational energy (Hartree): 0.181522
Internal energy at 0 K (Hartree): -461.36717
Internal energy at 298.15 K (Hartree): -461.357629
Enthalpy at 298.15 K (Hartree): -461.356684
Free energy at 298.15 K (Hartree): -461.401276
Heat capacity at 298.15 K (cal/mol K): 35.842
Atomization energy at 0 K (kcal/mol): -1938.7047432251
Atomization energy at 298.15 K (kcal/mol): -1951.381052534
Atomization enthalpy at 298.15 K (kcal/mol): -1963.235325053
Atomization free energy at 298.15 K (kcal/mol): -1796.968657886