Molecule SMILES: CCN1CC(=O)C1
Rotational constants A, B, C (GHz): 8.12337, 1.50529, 1.33845
Dipole moment mu (Debye): 2.653
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 897.3438
Zero-point vibrational energy (Hartree): 0.13542
Internal energy at 0 K (Hartree): -325.767721
Internal energy at 298.15 K (Hartree): -325.760417
Enthalpy at 298.15 K (Hartree): -325.759472
Free energy at 298.15 K (Hartree): -325.79919
Heat capacity at 298.15 K (cal/mol K): 26.33
Atomization energy at 0 K (kcal/mol): -1495.331356676
Atomization energy at 298.15 K (kcal/mol): -1504.968012389
Atomization enthalpy at 298.15 K (kcal/mol): -1513.858559901
Atomization free energy at 298.15 K (kcal/mol): -1390.455149997