Molecule SMILES: NC(=O)C1CCN1C=O
Rotational constants A, B, C (GHz): 2.75079, 1.26963, 0.989
Dipole moment mu (Debye): 6.965
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1196.547
Zero-point vibrational energy (Hartree): 0.135676
Internal energy at 0 K (Hartree): -455.184344
Internal energy at 298.15 K (Hartree): -455.174984
Enthalpy at 298.15 K (Hartree): -455.17404
Free energy at 298.15 K (Hartree): -455.220193
Heat capacity at 298.15 K (cal/mol K): 32.204
Atomization energy at 0 K (kcal/mol): -1663.7899127801
Atomization energy at 298.15 K (kcal/mol): -1673.0249627331
Atomization enthalpy at 298.15 K (kcal/mol): -1682.507878741
Atomization free energy at 298.15 K (kcal/mol): -1549.529309006