Molecule SMILES: CCC1CCC(=O)N1C
Rotational constants A, B, C (GHz): 2.70579, 1.2025, 0.92964
Dipole moment mu (Debye): 3.79
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1340.9121
Zero-point vibrational energy (Hartree): 0.194905
Internal energy at 0 K (Hartree): -404.409911
Internal energy at 298.15 K (Hartree): -404.400214
Enthalpy at 298.15 K (Hartree): -404.39927
Free energy at 298.15 K (Hartree): -404.444634
Heat capacity at 298.15 K (cal/mol K): 35.545
Atomization energy at 0 K (kcal/mol): -2089.9300196621
Atomization energy at 298.15 K (kcal/mol): -2103.3976178201
Atomization enthalpy at 298.15 K (kcal/mol): -2115.845513853
Atomization free energy at 298.15 K (kcal/mol): -1942.0995669151