Molecule SMILES: CCN1C2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.18724, 1.59279, 1.22713
Dipole moment mu (Debye): 2.8819
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1123.2532
Zero-point vibrational energy (Hartree): 0.171337
Internal energy at 0 K (Hartree): -403.151729
Internal energy at 298.15 K (Hartree): -403.143159
Enthalpy at 298.15 K (Hartree): -403.142215
Free energy at 298.15 K (Hartree): -403.185437
Heat capacity at 298.15 K (cal/mol K): 32.446
Atomization energy at 0 K (kcal/mol): -1928.261110938
Atomization energy at 298.15 K (kcal/mol): -1940.6588062511
Atomization enthalpy at 298.15 K (kcal/mol): -1951.920710274
Atomization free energy at 298.15 K (kcal/mol): -1793.164698328