Molecule SMILES: CC1CN(C1)C(=N)C#N
Rotational constants A, B, C (GHz): 3.34835, 1.02065, 0.84242
Dipole moment mu (Debye): 3.7347
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1374.4476
Zero-point vibrational energy (Hartree): 0.147824
Internal energy at 0 K (Hartree): -398.13199
Internal energy at 298.15 K (Hartree): -398.122782
Enthalpy at 298.15 K (Hartree): -398.121838
Free energy at 298.15 K (Hartree): -398.166899
Heat capacity at 298.15 K (cal/mol K): 32.634
Atomization energy at 0 K (kcal/mol): -1755.342220862
Atomization energy at 298.15 K (kcal/mol): -1765.561832436
Atomization enthalpy at 298.15 K (kcal/mol): -1775.637744449
Atomization free energy at 298.15 K (kcal/mol): -1634.010218167