Molecule SMILES: CN1CC2(C1)OC1CC21
Rotational constants A, B, C (GHz): 4.7268, 1.06591, 1.0279
Dipole moment mu (Debye): 0.9273
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1246.6992
Zero-point vibrational energy (Hartree): 0.170503
Internal energy at 0 K (Hartree): -403.075872
Internal energy at 298.15 K (Hartree): -403.067755
Enthalpy at 298.15 K (Hartree): -403.066811
Free energy at 298.15 K (Hartree): -403.108466
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -1880.660160725
Atomization energy at 298.15 K (kcal/mol): -1893.342117615
Atomization enthalpy at 298.15 K (kcal/mol): -1904.604021638
Atomization free energy at 298.15 K (kcal/mol): -1744.864703089