Molecule SMILES: C1C23CCOC12CCO3
Rotational constants A, B, C (GHz): 3.09441, 1.70599, 1.45236
Dipole moment mu (Debye): 0.1709
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 964.0038
Zero-point vibrational energy (Hartree): 0.161535
Internal energy at 0 K (Hartree): -423.008866
Internal energy at 298.15 K (Hartree): -423.001768
Enthalpy at 298.15 K (Hartree): -423.000824
Free energy at 298.15 K (Hartree): -423.040036
Heat capacity at 298.15 K (cal/mol K): 29.093
Atomization energy at 0 K (kcal/mol): -1850.8842311661
Atomization energy at 298.15 K (kcal/mol): -1863.3170669831
Atomization enthalpy at 298.15 K (kcal/mol): -1873.9859750011
Atomization free energy at 298.15 K (kcal/mol): -1720.932764847