Molecule SMILES: COC1(CCO)CC1O
Rotational constants A, B, C (GHz): 2.76421, 0.981, 0.82469
Dipole moment mu (Debye): 1.9405
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1445.2387
Zero-point vibrational energy (Hartree): 0.179678
Internal energy at 0 K (Hartree): -461.320205
Internal energy at 298.15 K (Hartree): -461.30969
Enthalpy at 298.15 K (Hartree): -461.308746
Free energy at 298.15 K (Hartree): -461.35588
Heat capacity at 298.15 K (cal/mol K): 38.177
Atomization energy at 0 K (kcal/mol): -1909.2337830401
Atomization energy at 298.15 K (kcal/mol): -1921.298898583
Atomization enthalpy at 298.15 K (kcal/mol): -1933.153798611
Atomization free energy at 298.15 K (kcal/mol): -1768.482259322