Molecule SMILES: OC1CC11CC(=O)N1
Rotational constants A, B, C (GHz): 5.13741, 1.32739, 1.21755
Dipole moment mu (Debye): 4.8409
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 980.3309
Zero-point vibrational energy (Hartree): 0.117732
Internal energy at 0 K (Hartree): -399.792699
Internal energy at 298.15 K (Hartree): -399.78506
Enthalpy at 298.15 K (Hartree): -399.784116
Free energy at 298.15 K (Hartree): -399.824735
Heat capacity at 298.15 K (cal/mol K): 28.567
Atomization energy at 0 K (kcal/mol): -1470.8239926811
Atomization energy at 298.15 K (kcal/mol): -1479.3618801351
Atomization enthalpy at 298.15 K (kcal/mol): -1487.659431642
Atomization free energy at 298.15 K (kcal/mol): -1370.2914033