Molecule SMILES: COCC1CCOCC1
Rotational constants A, B, C (GHz): 4.04352, 0.81502, 0.71395
Dipole moment mu (Debye): 1.747
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1637.0721
Zero-point vibrational energy (Hartree): 0.206817
Internal energy at 0 K (Hartree): -425.42744
Internal energy at 298.15 K (Hartree): -425.418064
Enthalpy at 298.15 K (Hartree): -425.417119
Free energy at 298.15 K (Hartree): -425.461979
Heat capacity at 298.15 K (cal/mol K): 34.937
Atomization energy at 0 K (kcal/mol): -2112.8579435041
Atomization energy at 298.15 K (kcal/mol): -2127.4155247951
Atomization enthalpy at 298.15 K (kcal/mol): -2140.455789324
Atomization free energy at 298.15 K (kcal/mol): -1958.278631462