Molecule SMILES: C1CCC(C1)CC(=O)N
Rotational constants A, B, C (GHz): 3.856, 0.84214, 0.77376
Dipole moment mu (Debye): 3.2964
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1549.7885
Zero-point vibrational energy (Hartree): 0.194881
Internal energy at 0 K (Hartree): -404.408654
Internal energy at 298.15 K (Hartree): -404.398454
Enthalpy at 298.15 K (Hartree): -404.39751
Free energy at 298.15 K (Hartree): -404.447159
Heat capacity at 298.15 K (cal/mol K): 35.796
Atomization energy at 0 K (kcal/mol): -2089.141240849
Atomization energy at 298.15 K (kcal/mol): -2102.29320198
Atomization enthalpy at 298.15 K (kcal/mol): -2114.741098013
Atomization free energy at 298.15 K (kcal/mol): -1943.68402714