Molecule SMILES: CC12OC3C4OC4C1C23
Rotational constants A, B, C (GHz): 3.47416, 1.65907, 1.57376
Dipole moment mu (Debye): 3.1137
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 911.8919
Zero-point vibrational energy (Hartree): 0.13623
Internal energy at 0 K (Hartree): -421.754785
Internal energy at 298.15 K (Hartree): -421.748061
Enthalpy at 298.15 K (Hartree): -421.747117
Free energy at 298.15 K (Hartree): -421.785518
Heat capacity at 298.15 K (cal/mol K): 27.794
Atomization energy at 0 K (kcal/mol): -1691.7887368511
Atomization energy at 298.15 K (kcal/mol): -1702.679155546
Atomization enthalpy at 298.15 K (kcal/mol): -1712.162071554
Atomization free energy at 298.15 K (kcal/mol): -1574.9340108711