Molecule SMILES: CN1CC(N=C1)C#N
Rotational constants A, B, C (GHz): 5.21023, 1.35641, 1.17903
Dipole moment mu (Debye): 5.9645
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1001.2383
Zero-point vibrational energy (Hartree): 0.120418
Internal energy at 0 K (Hartree): -358.860774
Internal energy at 298.15 K (Hartree): -358.853223
Enthalpy at 298.15 K (Hartree): -358.852279
Free energy at 298.15 K (Hartree): -358.893058
Heat capacity at 298.15 K (cal/mol K): 26.588
Atomization energy at 0 K (kcal/mol): -1489.34241078
Atomization energy at 298.15 K (kcal/mol): -1497.935519026
Atomization enthalpy at 298.15 K (kcal/mol): -1506.233070533
Atomization free energy at 298.15 K (kcal/mol): -1388.861277137