Molecule SMILES: O=C1CCN2CC12
Rotational constants A, B, C (GHz): 4.78462, 2.84047, 2.08556
Dipole moment mu (Debye): 2.3679
Isotropic polarizability alpha (Bohr^3): 57.07
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 629.9309
Zero-point vibrational energy (Hartree): 0.115161
Internal energy at 0 K (Hartree): -324.575287
Internal energy at 298.15 K (Hartree): -324.569574
Enthalpy at 298.15 K (Hartree): -324.568629
Free energy at 298.15 K (Hartree): -324.604733
Heat capacity at 298.15 K (cal/mol K): 21.952
Atomization energy at 0 K (kcal/mol): -1374.919909684
Atomization energy at 298.15 K (kcal/mol): -1383.777826728
Atomization enthalpy at 298.15 K (kcal/mol): -1391.48238223
Atomization free energy at 298.15 K (kcal/mol): -1282.14521407