Molecule SMILES: CCN1CCNCC1=O
Rotational constants A, B, C (GHz): 2.57502, 1.36078, 0.98303
Dipole moment mu (Debye): 3.5749
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1258.975
Zero-point vibrational energy (Hartree): 0.184968
Internal energy at 0 K (Hartree): -420.442865
Internal energy at 298.15 K (Hartree): -420.433765
Enthalpy at 298.15 K (Hartree): -420.432821
Free energy at 298.15 K (Hartree): -420.477475
Heat capacity at 298.15 K (cal/mol K): 33.683
Atomization energy at 0 K (kcal/mol): -1962.004779904
Atomization energy at 298.15 K (kcal/mol): -1974.957820682
Atomization enthalpy at 298.15 K (kcal/mol): -1986.81272071
Atomization free energy at 298.15 K (kcal/mol): -1820.4807926071