Molecule SMILES: C1OCC23OC4C2OC134
Rotational constants A, B, C (GHz): 3.0668, 1.96847, 1.69859
Dipole moment mu (Debye): 1.0465
Isotropic polarizability alpha (Bohr^3): 63.77
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 824.949
Zero-point vibrational energy (Hartree): 0.112086
Internal energy at 0 K (Hartree): -457.615325
Internal energy at 298.15 K (Hartree): -457.608872
Enthalpy at 298.15 K (Hartree): -457.607928
Free energy at 298.15 K (Hartree): -457.646267
Heat capacity at 298.15 K (cal/mol K): 25.61
Atomization energy at 0 K (kcal/mol): -1467.9430988621
Atomization energy at 298.15 K (kcal/mol): -1477.2258394991
Atomization enthalpy at 298.15 K (kcal/mol): -1485.5227634971
Atomization free energy at 298.15 K (kcal/mol): -1364.334460363