Molecule SMILES: CC1CNC(C1)C#N
Rotational constants A, B, C (GHz): 3.74922, 1.44677, 1.30627
Dipole moment mu (Debye): 3.1628
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1007.2874
Zero-point vibrational energy (Hartree): 0.155802
Internal energy at 0 K (Hartree): -344.006512
Internal energy at 298.15 K (Hartree): -343.998463
Enthalpy at 298.15 K (Hartree): -343.997519
Free energy at 298.15 K (Hartree): -344.039543
Heat capacity at 298.15 K (cal/mol K): 29.45
Atomization energy at 0 K (kcal/mol): -1729.055868852
Atomization energy at 298.15 K (kcal/mol): -1740.0027633571
Atomization enthalpy at 298.15 K (kcal/mol): -1750.079302879
Atomization free energy at 298.15 K (kcal/mol): -1609.295148693