Molecule SMILES: OC1COC2OCCC12
Rotational constants A, B, C (GHz): 2.49805, 1.76882, 1.28082
Dipole moment mu (Debye): 2.6429
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1016.5373
Zero-point vibrational energy (Hartree): 0.161946
Internal energy at 0 K (Hartree): -460.173959
Internal energy at 298.15 K (Hartree): -460.166206
Enthalpy at 298.15 K (Hartree): -460.165261
Free energy at 298.15 K (Hartree): -460.207097
Heat capacity at 298.15 K (cal/mol K): 29.815
Atomization energy at 0 K (kcal/mol): -1817.8057217401
Atomization energy at 298.15 K (kcal/mol): -1829.826911653
Atomization enthalpy at 298.15 K (kcal/mol): -1840.495192162
Atomization free energy at 298.15 K (kcal/mol): -1688.833169461