Molecule SMILES: OC12CC3OCC1C23O
Rotational constants A, B, C (GHz): 2.47107, 1.72918, 1.48835
Dipole moment mu (Debye): 1.8368
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 952.1847
Zero-point vibrational energy (Hartree): 0.135839
Internal energy at 0 K (Hartree): -458.91701
Internal energy at 298.15 K (Hartree): -458.909305
Enthalpy at 298.15 K (Hartree): -458.908361
Free energy at 298.15 K (Hartree): -458.948641
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1656.9105316131
Atomization energy at 298.15 K (kcal/mol): -1667.18473647
Atomization enthalpy at 298.15 K (kcal/mol): -1676.667652478
Atomization free energy at 298.15 K (kcal/mol): -1540.363285043