Molecule SMILES: CCN1CCCC(=O)C1
Rotational constants A, B, C (GHz): 2.54613, 1.20516, 0.87692
Dipole moment mu (Debye): 3.106
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1379.7541
Zero-point vibrational energy (Hartree): 0.19482
Internal energy at 0 K (Hartree): -404.373358
Internal energy at 298.15 K (Hartree): -404.364143
Enthalpy at 298.15 K (Hartree): -404.363199
Free energy at 298.15 K (Hartree): -404.407711
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -2066.992683185
Atomization energy at 298.15 K (kcal/mol): -2080.7627406811
Atomization enthalpy at 298.15 K (kcal/mol): -2093.210636714
Atomization free energy at 298.15 K (kcal/mol): -1918.930052108