Molecule SMILES: NC(C#N)C1CNC1=O
Rotational constants A, B, C (GHz): 2.20644, 1.47678, 1.25488
Dipole moment mu (Debye): 3.6932
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1068.2394
Zero-point vibrational energy (Hartree): 0.125476
Internal energy at 0 K (Hartree): -434.0903
Internal energy at 298.15 K (Hartree): -434.081588
Enthalpy at 298.15 K (Hartree): -434.080644
Free energy at 298.15 K (Hartree): -434.124053
Heat capacity at 298.15 K (cal/mol K): 31.394
Atomization energy at 0 K (kcal/mol): -1592.848137803
Atomization energy at 298.15 K (kcal/mol): -1601.601260844
Atomization enthalpy at 298.15 K (kcal/mol): -1610.491180847
Atomization free energy at 298.15 K (kcal/mol): -1483.905672804