Molecule SMILES: CC12OCC3C1OC23
Rotational constants A, B, C (GHz): 3.16641, 2.8929, 1.84871
Dipole moment mu (Debye): 1.2016
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 738.7763
Zero-point vibrational energy (Hartree): 0.130905
Internal energy at 0 K (Hartree): -383.67686
Internal energy at 298.15 K (Hartree): -383.670626
Enthalpy at 298.15 K (Hartree): -383.669682
Free energy at 298.15 K (Hartree): -383.70678
Heat capacity at 298.15 K (cal/mol K): 25.334
Atomization energy at 0 K (kcal/mol): -1546.738148974
Atomization energy at 298.15 K (kcal/mol): -1557.046866826
Atomization enthalpy at 298.15 K (kcal/mol): -1565.937414338
Atomization free energy at 298.15 K (kcal/mol): -1438.500376582