Molecule SMILES: CCNC(=O)C1CCC1
Rotational constants A, B, C (GHz): 4.39998, 0.75438, 0.7403
Dipole moment mu (Debye): 3.2847
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1678.8335
Zero-point vibrational energy (Hartree): 0.194551
Internal energy at 0 K (Hartree): -404.379892
Internal energy at 298.15 K (Hartree): -404.369894
Enthalpy at 298.15 K (Hartree): -404.36895
Free energy at 298.15 K (Hartree): -404.41696
Heat capacity at 298.15 K (cal/mol K): 35.869
Atomization energy at 0 K (kcal/mol): -2071.092826991
Atomization energy at 298.15 K (kcal/mol): -2084.37154494
Atomization enthalpy at 298.15 K (kcal/mol): -2096.819440973
Atomization free energy at 298.15 K (kcal/mol): -1924.733882849