Molecule SMILES: OCC1C2CCOC12
Rotational constants A, B, C (GHz): 3.45012, 1.79728, 1.60275
Dipole moment mu (Debye): 2.9258
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 878.5164
Zero-point vibrational energy (Hartree): 0.155669
Internal energy at 0 K (Hartree): -384.917061
Internal energy at 298.15 K (Hartree): -384.90966
Enthalpy at 298.15 K (Hartree): -384.908716
Free energy at 298.15 K (Hartree): -384.949308
Heat capacity at 298.15 K (cal/mol K): 27.863
Atomization energy at 0 K (kcal/mol): -1697.123818369
Atomization energy at 298.15 K (kcal/mol): -1708.477338706
Atomization enthalpy at 298.15 K (kcal/mol): -1718.553878228
Atomization free energy at 298.15 K (kcal/mol): -1576.975297648