Molecule SMILES: OC1C23COC12COC3
Rotational constants A, B, C (GHz): 2.85862, 1.61288, 1.50126
Dipole moment mu (Debye): 1.3552
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 943.9816
Zero-point vibrational energy (Hartree): 0.137073
Internal energy at 0 K (Hartree): -458.891493
Internal energy at 298.15 K (Hartree): -458.884258
Enthalpy at 298.15 K (Hartree): -458.883314
Free energy at 298.15 K (Hartree): -458.92282
Heat capacity at 298.15 K (cal/mol K): 28.733
Atomization energy at 0 K (kcal/mol): -1640.8983844601
Atomization energy at 298.15 K (kcal/mol): -1651.467518547
Atomization enthalpy at 298.15 K (kcal/mol): -1660.950434555
Atomization free energy at 298.15 K (kcal/mol): -1524.160375154