Molecule SMILES: CN1C2CC3(CCO3)C12
Rotational constants A, B, C (GHz): 3.3009, 1.39477, 1.21068
Dipole moment mu (Debye): 2.0144
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1101.6807
Zero-point vibrational energy (Hartree): 0.171035
Internal energy at 0 K (Hartree): -403.078959
Internal energy at 298.15 K (Hartree): -403.070732
Enthalpy at 298.15 K (Hartree): -403.069788
Free energy at 298.15 K (Hartree): -403.111932
Heat capacity at 298.15 K (cal/mol K): 31.651
Atomization energy at 0 K (kcal/mol): -1882.597281008
Atomization energy at 298.15 K (kcal/mol): -1895.2102119081
Atomization enthalpy at 298.15 K (kcal/mol): -1906.472115931
Atomization free energy at 298.15 K (kcal/mol): -1747.0396492831