Molecule SMILES: CN1CC23CC(CO2)C13
Rotational constants A, B, C (GHz): 3.33823, 1.45651, 1.41693
Dipole moment mu (Debye): 2.0442
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1033.7418
Zero-point vibrational energy (Hartree): 0.17181
Internal energy at 0 K (Hartree): -403.030151
Internal energy at 298.15 K (Hartree): -403.022813
Enthalpy at 298.15 K (Hartree): -403.021868
Free energy at 298.15 K (Hartree): -403.061438
Heat capacity at 298.15 K (cal/mol K): 30.373
Atomization energy at 0 K (kcal/mol): -1851.969821736
Atomization energy at 298.15 K (kcal/mol): -1865.140608137
Atomization enthalpy at 298.15 K (kcal/mol): -1876.401884651
Atomization free energy at 298.15 K (kcal/mol): -1715.354209837