Molecule SMILES: CN1CC12CC(=O)C2
Rotational constants A, B, C (GHz): 5.01438, 1.32145, 1.21383
Dipole moment mu (Debye): 2.631
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1020.7422
Zero-point vibrational energy (Hartree): 0.140358
Internal energy at 0 K (Hartree): -363.836027
Internal energy at 298.15 K (Hartree): -363.828249
Enthalpy at 298.15 K (Hartree): -363.827305
Free energy at 298.15 K (Hartree): -363.868306
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1634.345935482
Atomization energy at 298.15 K (kcal/mol): -1644.5743321821
Atomization enthalpy at 298.15 K (kcal/mol): -1654.057875699
Atomization free energy at 298.15 K (kcal/mol): -1520.850892688