Molecule SMILES: CCOCC1(O)CC1O
Rotational constants A, B, C (GHz): 3.38109, 0.79353, 0.72479
Dipole moment mu (Debye): 1.6874
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1651.1936
Zero-point vibrational energy (Hartree): 0.179306
Internal energy at 0 K (Hartree): -461.331476
Internal energy at 298.15 K (Hartree): -461.320934
Enthalpy at 298.15 K (Hartree): -461.31999
Free energy at 298.15 K (Hartree): -461.367652
Heat capacity at 298.15 K (cal/mol K): 38.186
Atomization energy at 0 K (kcal/mol): -1916.3064369791
Atomization energy at 298.15 K (kcal/mol): -1928.3546097791
Atomization enthalpy at 298.15 K (kcal/mol): -1940.2095098071
Atomization free energy at 298.15 K (kcal/mol): -1775.8692952701