Molecule SMILES: OCC12CC1C1COC21
Rotational constants A, B, C (GHz): 3.32382, 1.29181, 1.14115
Dipole moment mu (Debye): 2.5614
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1125.0274
Zero-point vibrational energy (Hartree): 0.159869
Internal energy at 0 K (Hartree): -422.954789
Internal energy at 298.15 K (Hartree): -422.946875
Enthalpy at 298.15 K (Hartree): -422.94593
Free energy at 298.15 K (Hartree): -422.987395
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1816.9504269731
Atomization energy at 298.15 K (kcal/mol): -1828.871215446
Atomization enthalpy at 298.15 K (kcal/mol): -1839.539495955
Atomization free energy at 298.15 K (kcal/mol): -1687.9000635781