Molecule SMILES: C1OC23COC12COC3
Rotational constants A, B, C (GHz): 2.55474, 1.89069, 1.77928
Dipole moment mu (Debye): 0.653
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 875.0681
Zero-point vibrational energy (Hartree): 0.137315
Internal energy at 0 K (Hartree): -458.89972
Internal energy at 298.15 K (Hartree): -458.892897
Enthalpy at 298.15 K (Hartree): -458.891953
Free energy at 298.15 K (Hartree): -458.930737
Heat capacity at 298.15 K (cal/mol K): 27.208
Atomization energy at 0 K (kcal/mol): -1646.0609010031
Atomization energy at 298.15 K (kcal/mol): -1656.888568798
Atomization enthalpy at 298.15 K (kcal/mol): -1666.371484806
Atomization free energy at 298.15 K (kcal/mol): -1529.1283639071