Molecule SMILES: COC1OCCC11CO1
Rotational constants A, B, C (GHz): 2.38809, 1.55515, 1.10136
Dipole moment mu (Debye): 1.6413
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1146.4656
Zero-point vibrational energy (Hartree): 0.158736
Internal energy at 0 K (Hartree): -460.139094
Internal energy at 298.15 K (Hartree): -460.130411
Enthalpy at 298.15 K (Hartree): -460.129467
Free energy at 298.15 K (Hartree): -460.173109
Heat capacity at 298.15 K (cal/mol K): 31.853
Atomization energy at 0 K (kcal/mol): -1795.9276204551
Atomization energy at 298.15 K (kcal/mol): -1807.365226998
Atomization enthalpy at 298.15 K (kcal/mol): -1818.034135016
Atomization free energy at 298.15 K (kcal/mol): -1667.505393569