Molecule SMILES: OC12CCC3OC1CC23
Rotational constants A, B, C (GHz): 2.51861, 2.17748, 1.57253
Dipole moment mu (Debye): 0.972
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 905.384
Zero-point vibrational energy (Hartree): 0.161899
Internal energy at 0 K (Hartree): -423.014097
Internal energy at 298.15 K (Hartree): -423.007241
Enthalpy at 298.15 K (Hartree): -423.006297
Free energy at 298.15 K (Hartree): -423.044771
Heat capacity at 298.15 K (cal/mol K): 29.178
Atomization energy at 0 K (kcal/mol): -1854.166730745
Atomization energy at 298.15 K (kcal/mol): -1866.75142374
Atomization enthalpy at 298.15 K (kcal/mol): -1877.420331758
Atomization free energy at 298.15 K (kcal/mol): -1723.904019962