Molecule SMILES: CN1CC2(C)NC(=O)C12
Rotational constants A, B, C (GHz): 2.23095, 1.81591, 1.17991
Dipole moment mu (Debye): 3.446
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1090.9698
Zero-point vibrational energy (Hartree): 0.158907
Internal energy at 0 K (Hartree): -419.202049
Internal energy at 298.15 K (Hartree): -419.193363
Enthalpy at 298.15 K (Hartree): -419.192419
Free energy at 298.15 K (Hartree): -419.235054
Heat capacity at 298.15 K (cal/mol K): 32.965
Atomization energy at 0 K (kcal/mol): -1811.233192474
Atomization energy at 298.15 K (kcal/mol): -1822.66891649
Atomization enthalpy at 298.15 K (kcal/mol): -1833.337824508
Atomization free energy at 298.15 K (kcal/mol): -1682.073015004