Molecule SMILES: C(C#N)NCC#N
Rotational constants A, B, C (GHz): 12.11759, 1.01216, 0.94698
Dipole moment mu (Debye): 4.2784
Isotropic polarizability alpha (Bohr^3): 56.06
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1098.8922
Zero-point vibrational energy (Hartree): 0.090318
Internal energy at 0 K (Hartree): -319.560814
Internal energy at 298.15 K (Hartree): -319.553465
Enthalpy at 298.15 K (Hartree): -319.55252
Free energy at 298.15 K (Hartree): -319.592953
Heat capacity at 298.15 K (cal/mol K): 24.182
Atomization energy at 0 K (kcal/mol): -1205.305482002
Atomization energy at 298.15 K (kcal/mol): -1211.359061325
Atomization enthalpy at 298.15 K (kcal/mol): -1217.877624817
Atomization free energy at 298.15 K (kcal/mol): -1127.231439731