Molecule SMILES: C1C2OC22COCCC12
Rotational constants A, B, C (GHz): 2.97682, 1.66405, 1.22479
Dipole moment mu (Debye): 1.5995
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1030.5717
Zero-point vibrational energy (Hartree): 0.161244
Internal energy at 0 K (Hartree): -422.991621
Internal energy at 298.15 K (Hartree): -422.984479
Enthalpy at 298.15 K (Hartree): -422.983534
Free energy at 298.15 K (Hartree): -423.022968
Heat capacity at 298.15 K (cal/mol K): 29.099
Atomization energy at 0 K (kcal/mol): -1840.0628384611
Atomization energy at 298.15 K (kcal/mol): -1852.4680638821
Atomization enthalpy at 298.15 K (kcal/mol): -1863.136344391
Atomization free energy at 298.15 K (kcal/mol): -1710.2224412351