Molecule SMILES: CC(C)OCCCOC
Rotational constants A, B, C (GHz): 5.70068, 0.46391, 0.4432
Dipole moment mu (Debye): 1.9243
Isotropic polarizability alpha (Bohr^3): 88.42
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 2562.3316
Zero-point vibrational energy (Hartree): 0.225273
Internal energy at 0 K (Hartree): -426.616861
Internal energy at 298.15 K (Hartree): -426.604813
Enthalpy at 298.15 K (Hartree): -426.603869
Free energy at 298.15 K (Hartree): -426.6559
Heat capacity at 298.15 K (cal/mol K): 41.392
Atomization energy at 0 K (kcal/mol): -2231.378705879
Atomization energy at 298.15 K (kcal/mol): -2246.03668861
Atomization enthalpy at 298.15 K (kcal/mol): -2260.263572658
Atomization free energy at 298.15 K (kcal/mol): -2066.252222565