Molecule SMILES: CCC1CC(=O)N1CC
Rotational constants A, B, C (GHz): 2.00752, 1.26598, 0.84534
Dipole moment mu (Debye): 3.8172
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1444.7844
Zero-point vibrational energy (Hartree): 0.193142
Internal energy at 0 K (Hartree): -404.387117
Internal energy at 298.15 K (Hartree): -404.376869
Enthalpy at 298.15 K (Hartree): -404.375925
Free energy at 298.15 K (Hartree): -404.423286
Heat capacity at 298.15 K (cal/mol K): 36.635
Atomization energy at 0 K (kcal/mol): -2075.6265795161
Atomization energy at 298.15 K (kcal/mol): -2088.7484202151
Atomization enthalpy at 298.15 K (kcal/mol): -2101.196316248
Atomization free energy at 298.15 K (kcal/mol): -1928.7035047831