Molecule SMILES: NC(C#N)C1CN1
Rotational constants A, B, C (GHz): 4.39172, 2.00431, 1.47018
Dipole moment mu (Debye): 4.5906
Isotropic polarizability alpha (Bohr^3): 57.81
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 800.841
Zero-point vibrational energy (Hartree): 0.114492
Internal energy at 0 K (Hartree): -320.725883
Internal energy at 298.15 K (Hartree): -320.718633
Enthalpy at 298.15 K (Hartree): -320.717689
Free energy at 298.15 K (Hartree): -320.75739
Heat capacity at 298.15 K (cal/mol K): 25.685
Atomization energy at 0 K (kcal/mol): -1308.545145209
Atomization energy at 298.15 K (kcal/mol): -1316.437953411
Atomization enthalpy at 298.15 K (kcal/mol): -1324.143136422
Atomization free energy at 298.15 K (kcal/mol): -1216.703555478