Molecule SMILES: N=CN1CC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.84747, 1.25768, 0.99844
Dipole moment mu (Debye): 3.5754
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1153.5078
Zero-point vibrational energy (Hartree): 0.099199
Internal energy at 0 K (Hartree): -432.848604
Internal energy at 298.15 K (Hartree): -432.83997
Enthalpy at 298.15 K (Hartree): -432.839025
Free energy at 298.15 K (Hartree): -432.882464
Heat capacity at 298.15 K (cal/mol K): 30.03
Atomization energy at 0 K (kcal/mol): -1441.524342453
Atomization energy at 298.15 K (kcal/mol): -1448.549305708
Atomization enthalpy at 298.15 K (kcal/mol): -1456.252606192
Atomization free energy at 298.15 K (kcal/mol): -1346.019982689