Molecule SMILES: COC1OCC(O)C1C
Rotational constants A, B, C (GHz): 2.1352, 1.49572, 1.20875
Dipole moment mu (Debye): 1.444
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1168.8763
Zero-point vibrational energy (Hartree): 0.181298
Internal energy at 0 K (Hartree): -461.362022
Internal energy at 298.15 K (Hartree): -461.352075
Enthalpy at 298.15 K (Hartree): -461.351131
Free energy at 298.15 K (Hartree): -461.397199
Heat capacity at 298.15 K (cal/mol K): 35.776
Atomization energy at 0 K (kcal/mol): -1935.4743268931
Atomization energy at 298.15 K (kcal/mol): -1947.8958675481
Atomization enthalpy at 298.15 K (kcal/mol): -1959.750767576
Atomization free energy at 298.15 K (kcal/mol): -1794.410303693