Molecule SMILES: C1OC23C4CC2(C4)OC13
Rotational constants A, B, C (GHz): 3.33699, 1.92142, 1.58469
Dipole moment mu (Debye): 1.1655
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 871.6589
Zero-point vibrational energy (Hartree): 0.13655
Internal energy at 0 K (Hartree): -421.669168
Internal energy at 298.15 K (Hartree): -421.662822
Enthalpy at 298.15 K (Hartree): -421.661878
Free energy at 298.15 K (Hartree): -421.699444
Heat capacity at 298.15 K (cal/mol K): 26.938
Atomization energy at 0 K (kcal/mol): -1638.0632987981
Atomization energy at 298.15 K (kcal/mol): -1649.1909158951
Atomization enthalpy at 298.15 K (kcal/mol): -1658.673831903
Atomization free energy at 298.15 K (kcal/mol): -1520.9218012051