Molecule SMILES: CC1OC2CC3OCC123
Rotational constants A, B, C (GHz): 2.7778, 1.61603, 1.33047
Dipole moment mu (Debye): 1.2324
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1027.0286
Zero-point vibrational energy (Hartree): 0.159417
Internal energy at 0 K (Hartree): -422.965902
Internal energy at 298.15 K (Hartree): -422.958216
Enthalpy at 298.15 K (Hartree): -422.957272
Free energy at 298.15 K (Hartree): -422.997934
Heat capacity at 298.15 K (cal/mol K): 30.157
Atomization energy at 0 K (kcal/mol): -1823.9239344901
Atomization energy at 298.15 K (kcal/mol): -1835.987795015
Atomization enthalpy at 298.15 K (kcal/mol): -1846.656703033
Atomization free energy at 298.15 K (kcal/mol): -1694.5133809291