Molecule SMILES: Cn1cnc(n1)COC
Rotational constants A, B, C (GHz): 5.29411, 0.82352, 0.75747
Dipole moment mu (Debye): 2.6745
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1542.7527
Zero-point vibrational energy (Hartree): 0.148111
Internal energy at 0 K (Hartree): -435.278402
Internal energy at 298.15 K (Hartree): -435.269171
Enthalpy at 298.15 K (Hartree): -435.268226
Free energy at 298.15 K (Hartree): -435.313828
Heat capacity at 298.15 K (cal/mol K): 31.436
Atomization energy at 0 K (kcal/mol): -1710.541215807
Atomization energy at 298.15 K (kcal/mol): -1720.745767165
Atomization enthalpy at 298.15 K (kcal/mol): -1730.8210516691
Atomization free energy at 298.15 K (kcal/mol): -1589.277611593