Molecule SMILES: CCN1CCC1=O
Rotational constants A, B, C (GHz): 4.33236, 2.10196, 1.5648
Dipole moment mu (Debye): 3.6256
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 815.7186
Zero-point vibrational energy (Hartree): 0.137018
Internal energy at 0 K (Hartree): -325.80555
Internal energy at 298.15 K (Hartree): -325.798118
Enthalpy at 298.15 K (Hartree): -325.797174
Free energy at 298.15 K (Hartree): -325.837693
Heat capacity at 298.15 K (cal/mol K): 25.99
Atomization energy at 0 K (kcal/mol): -1519.069394637
Atomization energy at 298.15 K (kcal/mol): -1528.625729198
Atomization enthalpy at 298.15 K (kcal/mol): -1537.516904219
Atomization free energy at 298.15 K (kcal/mol): -1414.616129024