Molecule SMILES: CC1OCOC1(C)C
Rotational constants A, B, C (GHz): 2.55714, 2.21119, 1.68261
Dipole moment mu (Debye): 1.2207
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 900.8334
Zero-point vibrational energy (Hartree): 0.175761
Internal energy at 0 K (Hartree): -386.1553
Internal energy at 298.15 K (Hartree): -386.14657
Enthalpy at 298.15 K (Hartree): -386.145625
Free energy at 298.15 K (Hartree): -386.188102
Heat capacity at 298.15 K (cal/mol K): 32.75
Atomization energy at 0 K (kcal/mol): -1846.2783151061
Atomization energy at 298.15 K (kcal/mol): -1858.57498147
Atomization enthalpy at 298.15 K (kcal/mol): -1869.836885493
Atomization free energy at 298.15 K (kcal/mol): -1713.107100108