Molecule SMILES: CC1(CCO)CCO1
Rotational constants A, B, C (GHz): 3.71405, 1.20449, 1.10348
Dipole moment mu (Debye): 2.2258
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1161.5826
Zero-point vibrational energy (Hartree): 0.175765
Internal energy at 0 K (Hartree): -386.122417
Internal energy at 298.15 K (Hartree): -386.11327
Enthalpy at 298.15 K (Hartree): -386.112326
Free energy at 298.15 K (Hartree): -386.156596
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1825.643936659
Atomization energy at 298.15 K (kcal/mol): -1837.67893177
Atomization enthalpy at 298.15 K (kcal/mol): -1848.941463302
Atomization free energy at 298.15 K (kcal/mol): -1693.336801554