Molecule SMILES: OC12C3OC4C(OC14)C23
Rotational constants A, B, C (GHz): 2.7673, 2.23953, 1.70622
Dipole moment mu (Debye): 1.6867
Isotropic polarizability alpha (Bohr^3): 61.4
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 805.6422
Zero-point vibrational energy (Hartree): 0.114364
Internal energy at 0 K (Hartree): -457.7091
Internal energy at 298.15 K (Hartree): -457.703171
Enthalpy at 298.15 K (Hartree): -457.702226
Free energy at 298.15 K (Hartree): -457.73909
Heat capacity at 298.15 K (cal/mol K): 25.185
Atomization energy at 0 K (kcal/mol): -1526.7877553371
Atomization energy at 298.15 K (kcal/mol): -1536.39931069
Atomization enthalpy at 298.15 K (kcal/mol): -1544.695607179
Atomization free energy at 298.15 K (kcal/mol): -1422.58172827