Molecule SMILES: CCC1OCC1(O)CC
Rotational constants A, B, C (GHz): 3.16809, 0.98073, 0.90396
Dipole moment mu (Debye): 2.3981
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1452.2639
Zero-point vibrational energy (Hartree): 0.20331
Internal energy at 0 K (Hartree): -425.41736
Internal energy at 298.15 K (Hartree): -425.406731
Enthalpy at 298.15 K (Hartree): -425.405787
Free energy at 298.15 K (Hartree): -425.45313
Heat capacity at 298.15 K (cal/mol K): 38.837
Atomization energy at 0 K (kcal/mol): -2106.532652784
Atomization energy at 298.15 K (kcal/mol): -2120.303965298
Atomization enthalpy at 298.15 K (kcal/mol): -2133.344857336
Atomization free energy at 298.15 K (kcal/mol): -1952.725804321