Molecule SMILES: OCCC1C2CC1OC2
Rotational constants A, B, C (GHz): 4.30944, 0.84141, 0.82298
Dipole moment mu (Debye): 2.207
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1467.0654
Zero-point vibrational energy (Hartree): 0.183803
Internal energy at 0 K (Hartree): -424.191633
Internal energy at 298.15 K (Hartree): -424.183142
Enthalpy at 298.15 K (Hartree): -424.182198
Free energy at 298.15 K (Hartree): -424.225318
Heat capacity at 298.15 K (cal/mol K): 32.544
Atomization energy at 0 K (kcal/mol): -1965.2295486551
Atomization energy at 298.15 K (kcal/mol): -1978.565369923
Atomization enthalpy at 298.15 K (kcal/mol): -1990.420269951
Atomization free energy at 298.15 K (kcal/mol): -1823.4853056991