Molecule SMILES: OC12COC1CC21CC1
Rotational constants A, B, C (GHz): 2.63479, 1.59174, 1.34905
Dipole moment mu (Debye): 2.4167
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1030.4338
Zero-point vibrational energy (Hartree): 0.158964
Internal energy at 0 K (Hartree): -422.973136
Internal energy at 298.15 K (Hartree): -422.965148
Enthalpy at 298.15 K (Hartree): -422.964204
Free energy at 298.15 K (Hartree): -423.005395
Heat capacity at 298.15 K (cal/mol K): 31.785
Atomization energy at 0 K (kcal/mol): -1828.4633345961
Atomization energy at 298.15 K (kcal/mol): -1840.337687403
Atomization enthalpy at 298.15 K (kcal/mol): -1851.006595421
Atomization free energy at 298.15 K (kcal/mol): -1699.1952255781