Molecule SMILES: CC1(CCOCC1)OC
Rotational constants A, B, C (GHz): 2.44342, 1.32029, 1.21388
Dipole moment mu (Debye): 1.8752
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1200.144
Zero-point vibrational energy (Hartree): 0.205715
Internal energy at 0 K (Hartree): -425.430509
Internal energy at 298.15 K (Hartree): -425.421006
Enthalpy at 298.15 K (Hartree): -425.420062
Free energy at 298.15 K (Hartree): -425.464639
Heat capacity at 298.15 K (cal/mol K): 36.428
Atomization energy at 0 K (kcal/mol): -2114.783768625
Atomization energy at 298.15 K (kcal/mol): -2129.261656273
Atomization enthalpy at 298.15 K (kcal/mol): -2142.302548311
Atomization free energy at 298.15 K (kcal/mol): -1959.947805402