Molecule SMILES: CCOCC1CC2OC12
Rotational constants A, B, C (GHz): 4.93967, 0.72411, 0.69344
Dipole moment mu (Debye): 1.1194
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1697.9204
Zero-point vibrational energy (Hartree): 0.181049
Internal energy at 0 K (Hartree): -424.177682
Internal energy at 298.15 K (Hartree): -424.168302
Enthalpy at 298.15 K (Hartree): -424.167358
Free energy at 298.15 K (Hartree): -424.212985
Heat capacity at 298.15 K (cal/mol K): 33.961
Atomization energy at 0 K (kcal/mol): -1956.4751705961
Atomization energy at 298.15 K (kcal/mol): -1969.2531363631
Atomization enthalpy at 298.15 K (kcal/mol): -1981.108036391
Atomization free energy at 298.15 K (kcal/mol): -1815.7462372021