Molecule SMILES: C1C2OC3CC12OCC3
Rotational constants A, B, C (GHz): 2.55661, 2.14602, 1.56848
Dipole moment mu (Debye): 1.319
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 907.2151
Zero-point vibrational energy (Hartree): 0.161993
Internal energy at 0 K (Hartree): -422.984921
Internal energy at 298.15 K (Hartree): -422.978245
Enthalpy at 298.15 K (Hartree): -422.977301
Free energy at 298.15 K (Hartree): -423.015502
Heat capacity at 298.15 K (cal/mol K): 28.519
Atomization energy at 0 K (kcal/mol): -1835.8585281611
Atomization energy at 298.15 K (kcal/mol): -1848.5561727761
Atomization enthalpy at 298.15 K (kcal/mol): -1859.225080794
Atomization free energy at 298.15 K (kcal/mol): -1705.5374590411