Molecule SMILES: OC12C3OC3C3C1OC23
Rotational constants A, B, C (GHz): 2.98661, 2.03567, 1.50302
Dipole moment mu (Debye): 3.2929
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 850.8027
Zero-point vibrational energy (Hartree): 0.112226
Internal energy at 0 K (Hartree): -457.653164
Internal energy at 298.15 K (Hartree): -457.646643
Enthalpy at 298.15 K (Hartree): -457.645699
Free energy at 298.15 K (Hartree): -457.683748
Heat capacity at 298.15 K (cal/mol K): 26.709
Atomization energy at 0 K (kcal/mol): -1491.6874119131
Atomization energy at 298.15 K (kcal/mol): -1500.927481938
Atomization enthalpy at 298.15 K (kcal/mol): -1509.224405936
Atomization free energy at 298.15 K (kcal/mol): -1387.854125192