Molecule SMILES: C1OCC2C3OC2C3O1
Rotational constants A, B, C (GHz): 3.16163, 1.74696, 1.33499
Dipole moment mu (Debye): 1.7687
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 943.6749
Zero-point vibrational energy (Hartree): 0.138157
Internal energy at 0 K (Hartree): -458.880302
Internal energy at 298.15 K (Hartree): -458.873793
Enthalpy at 298.15 K (Hartree): -458.872849
Free energy at 298.15 K (Hartree): -458.911134
Heat capacity at 298.15 K (cal/mol K): 26.458
Atomization energy at 0 K (kcal/mol): -1633.875931241
Atomization energy at 298.15 K (kcal/mol): -1644.9006368621
Atomization enthalpy at 298.15 K (kcal/mol): -1654.38355287
Atomization free energy at 298.15 K (kcal/mol): -1516.82730498