Molecule SMILES: CCC1(C)OCC2OC12
Rotational constants A, B, C (GHz): 2.76564, 1.33238, 1.27415
Dipole moment mu (Debye): 2.0696
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1140.6374
Zero-point vibrational energy (Hartree): 0.181527
Internal energy at 0 K (Hartree): -424.220459
Internal energy at 298.15 K (Hartree): -424.211499
Enthalpy at 298.15 K (Hartree): -424.210555
Free energy at 298.15 K (Hartree): -424.25376
Heat capacity at 298.15 K (cal/mol K): 34.418
Atomization energy at 0 K (kcal/mol): -1983.3181230891
Atomization energy at 298.15 K (kcal/mol): -1996.359642636
Atomization enthalpy at 298.15 K (kcal/mol): -2008.214542664
Atomization free energy at 298.15 K (kcal/mol): -1841.332916677