Molecule SMILES: CC12OC3C1OCOC23
Rotational constants A, B, C (GHz): 2.88028, 1.66383, 1.60117
Dipole moment mu (Debye): 0.6286
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 924.9581
Zero-point vibrational energy (Hartree): 0.136388
Internal energy at 0 K (Hartree): -458.897118
Internal energy at 298.15 K (Hartree): -458.890001
Enthalpy at 298.15 K (Hartree): -458.889057
Free energy at 298.15 K (Hartree): -458.928392
Heat capacity at 298.15 K (cal/mol K): 28.268
Atomization energy at 0 K (kcal/mol): -1644.4281225851
Atomization energy at 298.15 K (kcal/mol): -1655.071302734
Atomization enthalpy at 298.15 K (kcal/mol): -1664.554218742
Atomization free energy at 298.15 K (kcal/mol): -1527.656855302