Molecule SMILES: C1C2OC3CC2OC13
Rotational constants A, B, C (GHz): 3.25424, 3.20866, 2.49205
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 62.05
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0993
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 643.1073
Zero-point vibrational energy (Hartree): 0.134902
Internal energy at 0 K (Hartree): -383.726907
Internal energy at 298.15 K (Hartree): -383.721994
Enthalpy at 298.15 K (Hartree): -383.72105
Free energy at 298.15 K (Hartree): -383.755611
Heat capacity at 298.15 K (cal/mol K): 21.756
Atomization energy at 0 K (kcal/mol): -1578.143091897
Atomization energy at 298.15 K (kcal/mol): -1589.280749138
Atomization enthalpy at 298.15 K (kcal/mol): -1598.17129665
Atomization free energy at 298.15 K (kcal/mol): -1469.142268561