Molecule SMILES: CC1C(C(N)C#N)N1C
Rotational constants A, B, C (GHz): 2.33494, 1.27216, 0.95352
Dipole moment mu (Debye): 2.3693
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1286.6482
Zero-point vibrational energy (Hartree): 0.170012
Internal energy at 0 K (Hartree): -399.299258
Internal energy at 298.15 K (Hartree): -399.288981
Enthalpy at 298.15 K (Hartree): -399.288037
Free energy at 298.15 K (Hartree): -399.334725
Heat capacity at 298.15 K (cal/mol K): 36.838
Atomization energy at 0 K (kcal/mol): -1859.96177636
Atomization energy at 298.15 K (kcal/mol): -1871.287686301
Atomization enthalpy at 298.15 K (kcal/mol): -1882.549590324
Atomization free energy at 298.15 K (kcal/mol): -1725.608961915