Molecule SMILES: C1OC23CCC4C2OC134
Rotational constants A, B, C (GHz): 2.91174, 2.1528, 1.64601
Dipole moment mu (Debye): 2.8825
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 852.4596
Zero-point vibrational energy (Hartree): 0.136872
Internal energy at 0 K (Hartree): -421.684623
Internal energy at 298.15 K (Hartree): -421.67833
Enthalpy at 298.15 K (Hartree): -421.677386
Free energy at 298.15 K (Hartree): -421.714858
Heat capacity at 298.15 K (cal/mol K): 26.705
Atomization energy at 0 K (kcal/mol): -1647.7614503931
Atomization energy at 298.15 K (kcal/mol): -1658.9223254671
Atomization enthalpy at 298.15 K (kcal/mol): -1668.405241475
Atomization free energy at 298.15 K (kcal/mol): -1530.594224931