Molecule SMILES: NC(=O)C1CC(N1)C#N
Rotational constants A, B, C (GHz): 5.10498, 0.87411, 0.8179
Dipole moment mu (Debye): 6.3962
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1356.7338
Zero-point vibrational energy (Hartree): 0.12519
Internal energy at 0 K (Hartree): -434.088765
Internal energy at 298.15 K (Hartree): -434.079903
Enthalpy at 298.15 K (Hartree): -434.078958
Free energy at 298.15 K (Hartree): -434.123235
Heat capacity at 298.15 K (cal/mol K): 31.538
Atomization energy at 0 K (kcal/mol): -1591.8849114881
Atomization energy at 298.15 K (kcal/mol): -1600.543908179
Atomization enthalpy at 298.15 K (kcal/mol): -1609.433200673
Atomization free energy at 298.15 K (kcal/mol): -1483.392370442