Molecule SMILES: OC12CC1OCC21CC1
Rotational constants A, B, C (GHz): 2.38396, 1.84492, 1.31718
Dipole moment mu (Debye): 1.071
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1016.4565
Zero-point vibrational energy (Hartree): 0.159384
Internal energy at 0 K (Hartree): -422.989538
Internal energy at 298.15 K (Hartree): -422.98161
Enthalpy at 298.15 K (Hartree): -422.980666
Free energy at 298.15 K (Hartree): -423.021542
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1838.755737214
Atomization energy at 298.15 K (kcal/mol): -1850.6677405611
Atomization enthalpy at 298.15 K (kcal/mol): -1861.336648579
Atomization free energy at 298.15 K (kcal/mol): -1709.327613401