Molecule SMILES: CC1OC11CCOCC1
Rotational constants A, B, C (GHz): 3.45099, 1.17618, 1.01141
Dipole moment mu (Debye): 1.7523
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1247.7831
Zero-point vibrational energy (Hartree): 0.183223
Internal energy at 0 K (Hartree): -424.224563
Internal energy at 298.15 K (Hartree): -424.216009
Enthalpy at 298.15 K (Hartree): -424.215065
Free energy at 298.15 K (Hartree): -424.257535
Heat capacity at 298.15 K (cal/mol K): 33.216
Atomization energy at 0 K (kcal/mol): -1985.8934200251
Atomization energy at 298.15 K (kcal/mol): -1999.189708226
Atomization enthalpy at 298.15 K (kcal/mol): -2011.044608254
Atomization free energy at 298.15 K (kcal/mol): -1843.701763152