Molecule SMILES: NC(=O)C1NCC1C#N
Rotational constants A, B, C (GHz): 2.34197, 1.52475, 1.01089
Dipole moment mu (Debye): 3.1024
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1135.9692
Zero-point vibrational energy (Hartree): 0.125526
Internal energy at 0 K (Hartree): -434.081438
Internal energy at 298.15 K (Hartree): -434.072832
Enthalpy at 298.15 K (Hartree): -434.071888
Free energy at 298.15 K (Hartree): -434.115976
Heat capacity at 298.15 K (cal/mol K): 31.104
Atomization energy at 0 K (kcal/mol): -1587.287153045
Atomization energy at 298.15 K (kcal/mol): -1596.10679204
Atomization enthalpy at 298.15 K (kcal/mol): -1604.996712043
Atomization free energy at 298.15 K (kcal/mol): -1478.837282611