Molecule SMILES: C(C#N)OCC#N
Rotational constants A, B, C (GHz): 11.90423, 1.06334, 0.98829
Dipole moment mu (Debye): 5.1013
Isotropic polarizability alpha (Bohr^3): 52.92
HOMO energy (Hartree): -0.3151
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1051.3853
Zero-point vibrational energy (Hartree): 0.077278
Internal energy at 0 K (Hartree): -339.431591
Internal energy at 298.15 K (Hartree): -339.424302
Enthalpy at 298.15 K (Hartree): -339.423358
Free energy at 298.15 K (Hartree): -339.463878
Heat capacity at 298.15 K (cal/mol K): 23.35
Atomization energy at 0 K (kcal/mol): -1136.48782499
Atomization energy at 298.15 K (kcal/mol): -1141.690502109
Atomization enthalpy at 298.15 K (kcal/mol): -1147.616697105
Atomization free energy at 298.15 K (kcal/mol): -1065.244218184