Molecule SMILES: C1CN2CC3OCC2C13
Rotational constants A, B, C (GHz): 3.26722, 1.74184, 1.69783
Dipole moment mu (Debye): 1.6825
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 907.1899
Zero-point vibrational energy (Hartree): 0.176574
Internal energy at 0 K (Hartree): -403.14715
Internal energy at 298.15 K (Hartree): -403.140943
Enthalpy at 298.15 K (Hartree): -403.139999
Free energy at 298.15 K (Hartree): -403.17732
Heat capacity at 298.15 K (cal/mol K): 27.064
Atomization energy at 0 K (kcal/mol): -1925.387747227
Atomization energy at 298.15 K (kcal/mol): -1939.268246307
Atomization enthalpy at 298.15 K (kcal/mol): -1950.53015033
Atomization free energy at 298.15 K (kcal/mol): -1788.071207775