Molecule SMILES: C1OC2COCC22OC12
Rotational constants A, B, C (GHz): 2.9716, 1.78441, 1.30418
Dipole moment mu (Debye): 1.7584
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 959.8273
Zero-point vibrational energy (Hartree): 0.137542
Internal energy at 0 K (Hartree): -458.93665
Internal energy at 298.15 K (Hartree): -458.92959
Enthalpy at 298.15 K (Hartree): -458.928645
Free energy at 298.15 K (Hartree): -458.968412
Heat capacity at 298.15 K (cal/mol K): 27.182
Atomization energy at 0 K (kcal/mol): -1669.2348083731
Atomization energy at 298.15 K (kcal/mol): -1679.913756535
Atomization enthalpy at 298.15 K (kcal/mol): -1689.396045034
Atomization free energy at 298.15 K (kcal/mol): -1552.769765482