Molecule SMILES: O=CC1CCC2CN12
Rotational constants A, B, C (GHz): 3.96622, 1.75808, 1.45206
Dipole moment mu (Debye): 2.173
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 884.1812
Zero-point vibrational energy (Hartree): 0.143324
Internal energy at 0 K (Hartree): -363.853399
Internal energy at 298.15 K (Hartree): -363.846328
Enthalpy at 298.15 K (Hartree): -363.845383
Free energy at 298.15 K (Hartree): -363.885098
Heat capacity at 298.15 K (cal/mol K): 26.659
Atomization energy at 0 K (kcal/mol): -1645.2470218301
Atomization energy at 298.15 K (kcal/mol): -1655.9190673931
Atomization enthalpy at 298.15 K (kcal/mol): -1665.401983401
Atomization free energy at 298.15 K (kcal/mol): -1531.388023816