Molecule SMILES: CN1CC2OC3(CC3)C12
Rotational constants A, B, C (GHz): 3.14439, 1.37982, 1.12139
Dipole moment mu (Debye): 1.9029
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1156.7192
Zero-point vibrational energy (Hartree): 0.17013
Internal energy at 0 K (Hartree): -403.076176
Internal energy at 298.15 K (Hartree): -403.067882
Enthalpy at 298.15 K (Hartree): -403.066938
Free energy at 298.15 K (Hartree): -403.109001
Heat capacity at 298.15 K (cal/mol K): 32.198
Atomization energy at 0 K (kcal/mol): -1880.850923461
Atomization energy at 298.15 K (kcal/mol): -1893.421811258
Atomization enthalpy at 298.15 K (kcal/mol): -1904.683715281
Atomization free energy at 298.15 K (kcal/mol): -1745.200420404