Molecule SMILES: OCC12C3OC4C(C14)C23
Rotational constants A, B, C (GHz): 3.43866, 1.42698, 1.37433
Dipole moment mu (Debye): 2.2012
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 988.997
Zero-point vibrational energy (Hartree): 0.136807
Internal energy at 0 K (Hartree): -421.756418
Internal energy at 298.15 K (Hartree): -421.74929
Enthalpy at 298.15 K (Hartree): -421.748346
Free energy at 298.15 K (Hartree): -421.788334
Heat capacity at 298.15 K (cal/mol K): 28.187
Atomization energy at 0 K (kcal/mol): -1692.8134590481
Atomization energy at 298.15 K (kcal/mol): -1703.450364107
Atomization enthalpy at 298.15 K (kcal/mol): -1712.9332801151
Atomization free energy at 298.15 K (kcal/mol): -1576.701076215