Molecule SMILES: OC1C2OC3CC2OC13
Rotational constants A, B, C (GHz): 3.19585, 1.92041, 1.64365
Dipole moment mu (Debye): 1.8027
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 850.6174
Zero-point vibrational energy (Hartree): 0.139814
Internal energy at 0 K (Hartree): -458.944978
Internal energy at 298.15 K (Hartree): -458.939106
Enthalpy at 298.15 K (Hartree): -458.938162
Free energy at 298.15 K (Hartree): -458.974912
Heat capacity at 298.15 K (cal/mol K): 25.749
Atomization energy at 0 K (kcal/mol): -1674.4607033251
Atomization energy at 298.15 K (kcal/mol): -1685.885132179
Atomization enthalpy at 298.15 K (kcal/mol): -1695.368048187
Atomization free energy at 298.15 K (kcal/mol): -1556.8485739821