Molecule SMILES: C1OC23COC(OC2)C13
Rotational constants A, B, C (GHz): 2.91652, 1.90309, 1.70357
Dipole moment mu (Debye): 1.2609
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 857.5102
Zero-point vibrational energy (Hartree): 0.138887
Internal energy at 0 K (Hartree): -458.892452
Internal energy at 298.15 K (Hartree): -458.886249
Enthalpy at 298.15 K (Hartree): -458.885305
Free energy at 298.15 K (Hartree): -458.922736
Heat capacity at 298.15 K (cal/mol K): 26.066
Atomization energy at 0 K (kcal/mol): -1641.5001655911
Atomization energy at 298.15 K (kcal/mol): -1652.7168889661
Atomization enthalpy at 298.15 K (kcal/mol): -1662.1998049741
Atomization free energy at 298.15 K (kcal/mol): -1524.107664398