Molecule SMILES: C1OC1C1CC2OC12
Rotational constants A, B, C (GHz): 5.29421, 1.4055, 1.26549
Dipole moment mu (Debye): 2.6139
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 961.3747
Zero-point vibrational energy (Hartree): 0.130318
Internal energy at 0 K (Hartree): -383.669609
Internal energy at 298.15 K (Hartree): -383.662716
Enthalpy at 298.15 K (Hartree): -383.661772
Free energy at 298.15 K (Hartree): -383.701169
Heat capacity at 298.15 K (cal/mol K): 25.868
Atomization energy at 0 K (kcal/mol): -1542.188081215
Atomization energy at 298.15 K (kcal/mol): -1552.083270636
Atomization enthalpy at 298.15 K (kcal/mol): -1560.973818148
Atomization free energy at 298.15 K (kcal/mol): -1434.979423583