Molecule SMILES: OCC12CC3C(C1)OC23
Rotational constants A, B, C (GHz): 3.43991, 1.36237, 1.29226
Dipole moment mu (Debye): 1.5936
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1045.0856
Zero-point vibrational energy (Hartree): 0.160679
Internal energy at 0 K (Hartree): -422.975767
Internal energy at 298.15 K (Hartree): -422.968349
Enthalpy at 298.15 K (Hartree): -422.967405
Free energy at 298.15 K (Hartree): -423.007675
Heat capacity at 298.15 K (cal/mol K): 29.806
Atomization energy at 0 K (kcal/mol): -1830.1143107751
Atomization energy at 298.15 K (kcal/mol): -1842.346343712
Atomization enthalpy at 298.15 K (kcal/mol): -1853.01525173
Atomization free energy at 298.15 K (kcal/mol): -1700.625946098