Molecule SMILES: OC1CC2OC3CCC123
Rotational constants A, B, C (GHz): 2.63129, 1.6832, 1.3274
Dipole moment mu (Debye): 2.2456
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1022.134
Zero-point vibrational energy (Hartree): 0.159695
Internal energy at 0 K (Hartree): -422.970479
Internal energy at 298.15 K (Hartree): -422.962739
Enthalpy at 298.15 K (Hartree): -422.961795
Free energy at 298.15 K (Hartree): -423.002603
Heat capacity at 298.15 K (cal/mol K): 30.708
Atomization energy at 0 K (kcal/mol): -1826.7960431831
Atomization energy at 298.15 K (kcal/mol): -1838.8260182221
Atomization enthalpy at 298.15 K (kcal/mol): -1849.49492624
Atomization free energy at 298.15 K (kcal/mol): -1697.4432204501