Molecule SMILES: OC1COC2CCOC12
Rotational constants A, B, C (GHz): 2.58786, 1.76212, 1.29573
Dipole moment mu (Debye): 2.0331
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1009.6141
Zero-point vibrational energy (Hartree): 0.161961
Internal energy at 0 K (Hartree): -460.17146
Internal energy at 298.15 K (Hartree): -460.16392
Enthalpy at 298.15 K (Hartree): -460.162975
Free energy at 298.15 K (Hartree): -460.203754
Heat capacity at 298.15 K (cal/mol K): 29.565
Atomization energy at 0 K (kcal/mol): -1816.2375767491
Atomization energy at 298.15 K (kcal/mol): -1828.3924260791
Atomization enthalpy at 298.15 K (kcal/mol): -1839.060706588
Atomization free energy at 298.15 K (kcal/mol): -1686.735406874