Molecule SMILES: CCOCC(O)C1CC1
Rotational constants A, B, C (GHz): 2.51702, 0.88393, 0.68741
Dipole moment mu (Debye): 1.734
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1706.9235
Zero-point vibrational energy (Hartree): 0.203182
Internal energy at 0 K (Hartree): -425.402249
Internal energy at 298.15 K (Hartree): -425.391253
Enthalpy at 298.15 K (Hartree): -425.390309
Free energy at 298.15 K (Hartree): -425.439646
Heat capacity at 298.15 K (cal/mol K): 38.835
Atomization energy at 0 K (kcal/mol): -2097.050364285
Atomization energy at 298.15 K (kcal/mol): -2110.591380996
Atomization enthalpy at 298.15 K (kcal/mol): -2123.632273034
Atomization free energy at 298.15 K (kcal/mol): -1944.264472965