Molecule SMILES: C1CNC(=CC1=O)C#N
Rotational constants A, B, C (GHz): 3.25485, 1.19792, 0.89624
Dipole moment mu (Debye): 4.4762
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0794
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1212.0086
Zero-point vibrational energy (Hartree): 0.114548
Internal energy at 0 K (Hartree): -416.857154
Internal energy at 298.15 K (Hartree): -416.849392
Enthalpy at 298.15 K (Hartree): -416.848448
Free energy at 298.15 K (Hartree): -416.889628
Heat capacity at 298.15 K (cal/mol K): 28.949
Atomization energy at 0 K (kcal/mol): -1595.493715747
Atomization energy at 298.15 K (kcal/mol): -1603.9550471031
Atomization enthalpy at 298.15 K (kcal/mol): -1612.251971101
Atomization free energy at 298.15 K (kcal/mol): -1492.7422545421