Molecule SMILES: C1CNC(=O)C(=C1)C#N
Rotational constants A, B, C (GHz): 2.89938, 1.43771, 0.99003
Dipole moment mu (Debye): 7.5569
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1129.8086
Zero-point vibrational energy (Hartree): 0.115013
Internal energy at 0 K (Hartree): -416.870562
Internal energy at 298.15 K (Hartree): -416.862838
Enthalpy at 298.15 K (Hartree): -416.861894
Free energy at 298.15 K (Hartree): -416.903001
Heat capacity at 298.15 K (cal/mol K): 28.627
Atomization energy at 0 K (kcal/mol): -1603.907356419
Atomization energy at 298.15 K (kcal/mol): -1612.392533117
Atomization enthalpy at 298.15 K (kcal/mol): -1620.689457115
Atomization free energy at 298.15 K (kcal/mol): -1501.1339323991