Molecule SMILES: C1OC23CCC(OC2)C13
Rotational constants A, B, C (GHz): 2.80177, 1.84873, 1.67113
Dipole moment mu (Debye): 1.4483
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 904.3696
Zero-point vibrational energy (Hartree): 0.162669
Internal energy at 0 K (Hartree): -422.968214
Internal energy at 298.15 K (Hartree): -422.961704
Enthalpy at 298.15 K (Hartree): -422.96076
Free energy at 298.15 K (Hartree): -422.998707
Heat capacity at 298.15 K (cal/mol K): 27.781
Atomization energy at 0 K (kcal/mol): -1825.3747352981
Atomization energy at 298.15 K (kcal/mol): -1838.176546407
Atomization enthalpy at 298.15 K (kcal/mol): -1848.845454425
Atomization free energy at 298.15 K (kcal/mol): -1694.9984453861