Molecule SMILES: CC1CCC(C)C(=O)N1
Rotational constants A, B, C (GHz): 2.35379, 1.3874, 1.02295
Dipole moment mu (Debye): 3.7919
Isotropic polarizability alpha (Bohr^3): 83.0
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1264.1626
Zero-point vibrational energy (Hartree): 0.195872
Internal energy at 0 K (Hartree): -404.413221
Internal energy at 298.15 K (Hartree): -404.403999
Enthalpy at 298.15 K (Hartree): -404.403055
Free energy at 298.15 K (Hartree): -404.447156
Heat capacity at 298.15 K (cal/mol K): 35.37
Atomization energy at 0 K (kcal/mol): -2092.0070744521
Atomization energy at 298.15 K (kcal/mol): -2105.7727393851
Atomization enthalpy at 298.15 K (kcal/mol): -2118.220635418
Atomization free energy at 298.15 K (kcal/mol): -1943.6821446131