Molecule SMILES: C1OC2C3C4OC4C1C23
Rotational constants A, B, C (GHz): 2.82529, 2.16136, 1.83415
Dipole moment mu (Debye): 3.0197
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 819.857
Zero-point vibrational energy (Hartree): 0.138885
Internal energy at 0 K (Hartree): -421.783444
Internal energy at 298.15 K (Hartree): -421.777471
Enthalpy at 298.15 K (Hartree): -421.776527
Free energy at 298.15 K (Hartree): -421.813486
Heat capacity at 298.15 K (cal/mol K): 25.485
Atomization energy at 0 K (kcal/mol): -1709.772517282
Atomization energy at 298.15 K (kcal/mol): -1721.1341952361
Atomization enthalpy at 298.15 K (kcal/mol): -1730.617111244
Atomization free energy at 298.15 K (kcal/mol): -1592.4841825831