Molecule SMILES: NC(=O)C(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.03071, 1.49541, 1.03176
Dipole moment mu (Debye): 5.309
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1171.3211
Zero-point vibrational energy (Hartree): 0.123713
Internal energy at 0 K (Hartree): -434.072213
Internal energy at 298.15 K (Hartree): -434.063149
Enthalpy at 298.15 K (Hartree): -434.062204
Free energy at 298.15 K (Hartree): -434.106842
Heat capacity at 298.15 K (cal/mol K): 32.295
Atomization energy at 0 K (kcal/mol): -1581.49838252
Atomization energy at 298.15 K (kcal/mol): -1590.030622393
Atomization enthalpy at 298.15 K (kcal/mol): -1598.919914887
Atomization free energy at 298.15 K (kcal/mol): -1473.105615405