Molecule SMILES: CC(=O)N1CC2CC12
Rotational constants A, B, C (GHz): 4.22962, 1.65704, 1.33734
Dipole moment mu (Debye): 3.7545
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 940.6876
Zero-point vibrational energy (Hartree): 0.141867
Internal energy at 0 K (Hartree): -363.855233
Internal energy at 298.15 K (Hartree): -363.847439
Enthalpy at 298.15 K (Hartree): -363.846495
Free energy at 298.15 K (Hartree): -363.887893
Heat capacity at 298.15 K (cal/mol K): 28.377
Atomization energy at 0 K (kcal/mol): -1646.397873336
Atomization energy at 298.15 K (kcal/mol): -1656.616229892
Atomization enthalpy at 298.15 K (kcal/mol): -1666.099773409
Atomization free energy at 298.15 K (kcal/mol): -1533.141911471