Molecule SMILES: OCC12C3C4C3C1(O)C24
Rotational constants A, B, C (GHz): 2.70919, 1.58482, 1.21274
Dipole moment mu (Debye): 0.837
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1041.3026
Zero-point vibrational energy (Hartree): 0.134213
Internal energy at 0 K (Hartree): -421.697943
Internal energy at 298.15 K (Hartree): -421.689911
Enthalpy at 298.15 K (Hartree): -421.688967
Free energy at 298.15 K (Hartree): -421.730516
Heat capacity at 298.15 K (cal/mol K): 31.182
Atomization energy at 0 K (kcal/mol): -1656.1198702731
Atomization energy at 298.15 K (kcal/mol): -1666.1895071961
Atomization enthalpy at 298.15 K (kcal/mol): -1675.672423204
Atomization free energy at 298.15 K (kcal/mol): -1540.4197608531