Molecule SMILES: CC1COCC1O
Rotational constants A, B, C (GHz): 3.72246, 2.68778, 1.90955
Dipole moment mu (Debye): 1.6936
Isotropic polarizability alpha (Bohr^3): 59.79
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 722.4396
Zero-point vibrational energy (Hartree): 0.148723
Internal energy at 0 K (Hartree): -346.856604
Internal energy at 298.15 K (Hartree): -346.849193
Enthalpy at 298.15 K (Hartree): -346.848249
Free energy at 298.15 K (Hartree): -346.887988
Heat capacity at 298.15 K (cal/mol K): 26.966
Atomization energy at 0 K (kcal/mol): -1563.034557704
Atomization energy at 298.15 K (kcal/mol): -1573.492622698
Atomization enthalpy at 298.15 K (kcal/mol): -1582.976793724
Atomization free energy at 298.15 K (kcal/mol): -1451.471615121