Molecule SMILES: CC1C(N)C(C#N)N1C
Rotational constants A, B, C (GHz): 2.22105, 1.44703, 1.00162
Dipole moment mu (Debye): 5.0781
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1237.5053
Zero-point vibrational energy (Hartree): 0.170316
Internal energy at 0 K (Hartree): -399.315278
Internal energy at 298.15 K (Hartree): -399.305412
Enthalpy at 298.15 K (Hartree): -399.304468
Free energy at 298.15 K (Hartree): -399.34986
Heat capacity at 298.15 K (cal/mol K): 36.069
Atomization energy at 0 K (kcal/mol): -1870.01447054
Atomization energy at 298.15 K (kcal/mol): -1881.59828668
Atomization enthalpy at 298.15 K (kcal/mol): -1892.860190703
Atomization free energy at 298.15 K (kcal/mol): -1735.10631063