Molecule SMILES: OCCC1CN2CC12
Rotational constants A, B, C (GHz): 5.63882, 1.01658, 0.96833
Dipole moment mu (Debye): 1.7511
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1231.2989
Zero-point vibrational energy (Hartree): 0.166072
Internal energy at 0 K (Hartree): -365.004312
Internal energy at 298.15 K (Hartree): -364.99622
Enthalpy at 298.15 K (Hartree): -364.995276
Free energy at 298.15 K (Hartree): -365.037254
Heat capacity at 298.15 K (cal/mol K): 29.959
Atomization energy at 0 K (kcal/mol): -1739.6036676331
Atomization energy at 298.15 K (kcal/mol): -1751.412131995
Atomization enthalpy at 298.15 K (kcal/mol): -1762.081667522
Atomization free energy at 298.15 K (kcal/mol): -1613.153701534