Molecule SMILES: OC1C2OC1C21COC1
Rotational constants A, B, C (GHz): 4.37509, 1.18312, 1.05049
Dipole moment mu (Debye): 0.3362
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1124.1629
Zero-point vibrational energy (Hartree): 0.135522
Internal energy at 0 K (Hartree): -458.856017
Internal energy at 298.15 K (Hartree): -458.84853
Enthalpy at 298.15 K (Hartree): -458.847586
Free energy at 298.15 K (Hartree): -458.888293
Heat capacity at 298.15 K (cal/mol K): 28.912
Atomization energy at 0 K (kcal/mol): -1618.6368751761
Atomization energy at 298.15 K (kcal/mol): -1629.047876995
Atomization enthalpy at 298.15 K (kcal/mol): -1638.530793003
Atomization free energy at 298.15 K (kcal/mol): -1502.494371911