Molecule SMILES: C1CCC(CC1)C(=O)N
Rotational constants A, B, C (GHz): 3.17589, 1.01903, 0.93156
Dipole moment mu (Debye): 3.3297
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1366.085
Zero-point vibrational energy (Hartree): 0.196449
Internal energy at 0 K (Hartree): -404.415619
Internal energy at 298.15 K (Hartree): -404.406288
Enthalpy at 298.15 K (Hartree): -404.405344
Free energy at 298.15 K (Hartree): -404.450603
Heat capacity at 298.15 K (cal/mol K): 35.078
Atomization energy at 0 K (kcal/mol): -2093.511841034
Atomization energy at 298.15 K (kcal/mol): -2107.209107486
Atomization enthalpy at 298.15 K (kcal/mol): -2119.657003519
Atomization free energy at 298.15 K (kcal/mol): -1945.845168136