Molecule SMILES: CCC1CCOCC1O
Rotational constants A, B, C (GHz): 2.62939, 1.20444, 0.96208
Dipole moment mu (Debye): 1.7066
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1328.804
Zero-point vibrational energy (Hartree): 0.20709
Internal energy at 0 K (Hartree): -425.440452
Internal energy at 298.15 K (Hartree): -425.431206
Enthalpy at 298.15 K (Hartree): -425.430262
Free energy at 298.15 K (Hartree): -425.474224
Heat capacity at 298.15 K (cal/mol K): 35.833
Atomization energy at 0 K (kcal/mol): -2121.0230906121
Atomization energy at 298.15 K (kcal/mol): -2135.662248073
Atomization enthalpy at 298.15 K (kcal/mol): -2148.7031401111
Atomization free energy at 298.15 K (kcal/mol): -1965.962479167