Molecule SMILES: C1CC23OCOC2C3O1
Rotational constants A, B, C (GHz): 3.83295, 1.48152, 1.2524
Dipole moment mu (Debye): 1.1534
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 998.5765
Zero-point vibrational energy (Hartree): 0.137581
Internal energy at 0 K (Hartree): -458.92718
Internal energy at 298.15 K (Hartree): -458.920144
Enthalpy at 298.15 K (Hartree): -458.919199
Free energy at 298.15 K (Hartree): -458.958626
Heat capacity at 298.15 K (cal/mol K): 27.324
Atomization energy at 0 K (kcal/mol): -1663.2922981431
Atomization energy at 298.15 K (kcal/mol): -1673.986306521
Atomization enthalpy at 298.15 K (kcal/mol): -1683.46859502
Atomization free energy at 298.15 K (kcal/mol): -1546.6289624081