Molecule SMILES: CCCC(C#N)(C#N)N
Rotational constants A, B, C (GHz): 2.12589, 1.10069, 0.92205
Dipole moment mu (Debye): 5.4382
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2886
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1369.5636
Zero-point vibrational energy (Hartree): 0.146117
Internal energy at 0 K (Hartree): -398.141813
Internal energy at 298.15 K (Hartree): -398.131523
Enthalpy at 298.15 K (Hartree): -398.130578
Free energy at 298.15 K (Hartree): -398.177247
Heat capacity at 298.15 K (cal/mol K): 36.302
Atomization energy at 0 K (kcal/mol): -1761.506241769
Atomization energy at 298.15 K (kcal/mol): -1771.0468886051
Atomization enthalpy at 298.15 K (kcal/mol): -1781.122173109
Atomization free energy at 298.15 K (kcal/mol): -1640.5036812991