Molecule SMILES: OC1CC2OC12
Rotational constants A, B, C (GHz): 6.64811, 3.82504, 3.12955
Dipole moment mu (Debye): 1.9201
Isotropic polarizability alpha (Bohr^3): 45.31
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 456.2711
Zero-point vibrational energy (Hartree): 0.096669
Internal energy at 0 K (Hartree): -306.320451
Internal energy at 298.15 K (Hartree): -306.315325
Enthalpy at 298.15 K (Hartree): -306.31438
Free energy at 298.15 K (Hartree): -306.348781
Heat capacity at 298.15 K (cal/mol K): 19.349
Atomization energy at 0 K (kcal/mol): -1131.127015603
Atomization energy at 298.15 K (kcal/mol): -1138.575547433
Atomization enthalpy at 298.15 K (kcal/mol): -1145.094738434
Atomization free energy at 298.15 K (kcal/mol): -1053.516702483