Molecule SMILES: CC1OCCC1CCO
Rotational constants A, B, C (GHz): 3.08019, 0.88039, 0.73971
Dipole moment mu (Debye): 2.2999
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1580.2805
Zero-point vibrational energy (Hartree): 0.205712
Internal energy at 0 K (Hartree): -425.431135
Internal energy at 298.15 K (Hartree): -425.42107
Enthalpy at 298.15 K (Hartree): -425.420126
Free energy at 298.15 K (Hartree): -425.46682
Heat capacity at 298.15 K (cal/mol K): 36.737
Atomization energy at 0 K (kcal/mol): -2115.1765892591
Atomization energy at 298.15 K (kcal/mol): -2129.301816849
Atomization enthalpy at 298.15 K (kcal/mol): -2142.342708887
Atomization free energy at 298.15 K (kcal/mol): -1961.3164025311