Molecule SMILES: NCC(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.36644, 1.98802, 1.13941
Dipole moment mu (Debye): 4.0738
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1029.9248
Zero-point vibrational energy (Hartree): 0.142626
Internal energy at 0 K (Hartree): -360.009732
Internal energy at 298.15 K (Hartree): -360.001238
Enthalpy at 298.15 K (Hartree): -360.000294
Free energy at 298.15 K (Hartree): -360.042961
Heat capacity at 298.15 K (cal/mol K): 30.47
Atomization energy at 0 K (kcal/mol): -1582.472276488
Atomization energy at 298.15 K (kcal/mol): -1592.250749235
Atomization enthalpy at 298.15 K (kcal/mol): -1601.734292752
Atomization free energy at 298.15 K (kcal/mol): -1469.213177078