Molecule SMILES: CC1CNC(=N1)C#N
Rotational constants A, B, C (GHz): 5.26532, 1.3467, 1.12837
Dipole moment mu (Debye): 4.8916
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1026.6024
Zero-point vibrational energy (Hartree): 0.120451
Internal energy at 0 K (Hartree): -358.869644
Internal energy at 298.15 K (Hartree): -358.862163
Enthalpy at 298.15 K (Hartree): -358.861219
Free energy at 298.15 K (Hartree): -358.901535
Heat capacity at 298.15 K (cal/mol K): 27.168
Atomization energy at 0 K (kcal/mol): -1494.90841561
Atomization energy at 298.15 K (kcal/mol): -1503.545449486
Atomization enthalpy at 298.15 K (kcal/mol): -1511.843000993
Atomization free energy at 298.15 K (kcal/mol): -1394.1806709301