Molecule SMILES: NC1=CC(=O)C(C1)C#N
Rotational constants A, B, C (GHz): 2.75752, 1.3022, 0.9503
Dipole moment mu (Debye): 8.3986
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1181.5343
Zero-point vibrational energy (Hartree): 0.113602
Internal energy at 0 K (Hartree): -416.869479
Internal energy at 298.15 K (Hartree): -416.861159
Enthalpy at 298.15 K (Hartree): -416.860215
Free energy at 298.15 K (Hartree): -416.9029
Heat capacity at 298.15 K (cal/mol K): 30.528
Atomization energy at 0 K (kcal/mol): -1603.2277641721
Atomization energy at 298.15 K (kcal/mol): -1611.338945506
Atomization enthalpy at 298.15 K (kcal/mol): -1619.635869504
Atomization free energy at 298.15 K (kcal/mol): -1501.07055399