Molecule SMILES: O=C1CC23OC4C2OC134
Rotational constants A, B, C (GHz): 3.29624, 1.76486, 1.5463
Dipole moment mu (Debye): 2.2711
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 845.0703
Zero-point vibrational energy (Hartree): 0.08628
Internal energy at 0 K (Hartree): -456.380935
Internal energy at 298.15 K (Hartree): -456.374366
Enthalpy at 298.15 K (Hartree): -456.373422
Free energy at 298.15 K (Hartree): -456.411997
Heat capacity at 298.15 K (cal/mol K): 25.713
Atomization energy at 0 K (kcal/mol): -1321.2038842661
Atomization energy at 298.15 K (kcal/mol): -1328.636728371
Atomization enthalpy at 298.15 K (kcal/mol): -1335.747660359
Atomization free energy at 298.15 K (kcal/mol): -1231.041508619