Molecule SMILES: CC1OC2CC3OC1C23
Rotational constants A, B, C (GHz): 2.91435, 1.81863, 1.51124
Dipole moment mu (Debye): 1.8103
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 946.5116
Zero-point vibrational energy (Hartree): 0.160783
Internal energy at 0 K (Hartree): -423.003783
Internal energy at 298.15 K (Hartree): -422.996647
Enthalpy at 298.15 K (Hartree): -422.995703
Free energy at 298.15 K (Hartree): -423.035257
Heat capacity at 298.15 K (cal/mol K): 28.87
Atomization energy at 0 K (kcal/mol): -1847.6946029191
Atomization energy at 298.15 K (kcal/mol): -1860.1035933941
Atomization enthalpy at 298.15 K (kcal/mol): -1870.772501412
Atomization free energy at 298.15 K (kcal/mol): -1717.9338993361