Molecule SMILES: C1OC2CC3OCOC123
Rotational constants A, B, C (GHz): 3.28112, 1.70087, 1.36589
Dipole moment mu (Debye): 0.7639
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 941.5532
Zero-point vibrational energy (Hartree): 0.137431
Internal energy at 0 K (Hartree): -458.920443
Internal energy at 298.15 K (Hartree): -458.913596
Enthalpy at 298.15 K (Hartree): -458.912651
Free energy at 298.15 K (Hartree): -458.951783
Heat capacity at 298.15 K (cal/mol K): 26.92
Atomization energy at 0 K (kcal/mol): -1659.0647700101
Atomization energy at 298.15 K (kcal/mol): -1669.8773775891
Atomization enthalpy at 298.15 K (kcal/mol): -1679.359666088
Atomization free energy at 298.15 K (kcal/mol): -1542.334918321