Molecule SMILES: CC(CCO)C1(O)CC1
Rotational constants A, B, C (GHz): 2.95959, 0.85096, 0.74321
Dipole moment mu (Debye): 0.6405
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1604.4794
Zero-point vibrational energy (Hartree): 0.203407
Internal energy at 0 K (Hartree): -425.403977
Internal energy at 298.15 K (Hartree): -425.393191
Enthalpy at 298.15 K (Hartree): -425.392247
Free energy at 298.15 K (Hartree): -425.440441
Heat capacity at 298.15 K (cal/mol K): 39.992
Atomization energy at 0 K (kcal/mol): -2098.1346998371
Atomization energy at 298.15 K (kcal/mol): -2111.807493438
Atomization enthalpy at 298.15 K (kcal/mol): -2124.8483854761
Atomization free energy at 298.15 K (kcal/mol): -1944.76334262