Molecule SMILES: CC1CC2OCCC12
Rotational constants A, B, C (GHz): 3.30385, 1.97159, 1.61583
Dipole moment mu (Debye): 1.5016
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 890.9403
Zero-point vibrational energy (Hartree): 0.179191
Internal energy at 0 K (Hartree): -349.005706
Internal energy at 298.15 K (Hartree): -348.998409
Enthalpy at 298.15 K (Hartree): -348.997465
Free energy at 298.15 K (Hartree): -349.037181
Heat capacity at 298.15 K (cal/mol K): 28.81
Atomization energy at 0 K (kcal/mol): -1889.082586523
Atomization energy at 298.15 K (kcal/mol): -1902.279100793
Atomization enthalpy at 298.15 K (kcal/mol): -1913.541632325
Atomization free energy at 298.15 K (kcal/mol): -1755.334690754