Molecule SMILES: CNC(C#N)C1CN1C
Rotational constants A, B, C (GHz): 2.36064, 1.17994, 0.89353
Dipole moment mu (Debye): 3.3121
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1365.8676
Zero-point vibrational energy (Hartree): 0.170093
Internal energy at 0 K (Hartree): -399.290535
Internal energy at 298.15 K (Hartree): -399.280466
Enthalpy at 298.15 K (Hartree): -399.279522
Free energy at 298.15 K (Hartree): -399.326047
Heat capacity at 298.15 K (cal/mol K): 35.83
Atomization energy at 0 K (kcal/mol): -1854.488015353
Atomization energy at 298.15 K (kcal/mol): -1865.944447166
Atomization enthalpy at 298.15 K (kcal/mol): -1877.206351189
Atomization free energy at 298.15 K (kcal/mol): -1720.163438813