Molecule SMILES: OCC1OC2C3OC3C12
Rotational constants A, B, C (GHz): 3.39437, 1.35246, 1.2423
Dipole moment mu (Debye): 3.6213
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1040.1657
Zero-point vibrational energy (Hartree): 0.135788
Internal energy at 0 K (Hartree): -458.874291
Internal energy at 298.15 K (Hartree): -458.866792
Enthalpy at 298.15 K (Hartree): -458.865847
Free energy at 298.15 K (Hartree): -458.906577
Heat capacity at 298.15 K (cal/mol K): 29.008
Atomization energy at 0 K (kcal/mol): -1630.1039746421
Atomization energy at 298.15 K (kcal/mol): -1640.507446353
Atomization enthalpy at 298.15 K (kcal/mol): -1649.989734852
Atomization free energy at 298.15 K (kcal/mol): -1513.967746467