Molecule SMILES: CC(C)(C#N)C(N)C#N
Rotational constants A, B, C (GHz): 2.56876, 1.23651, 1.05657
Dipole moment mu (Debye): 1.3639
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1190.5332
Zero-point vibrational energy (Hartree): 0.146298
Internal energy at 0 K (Hartree): -398.154118
Internal energy at 298.15 K (Hartree): -398.143946
Enthalpy at 298.15 K (Hartree): -398.143001
Free energy at 298.15 K (Hartree): -398.188773
Heat capacity at 298.15 K (cal/mol K): 36.719
Atomization energy at 0 K (kcal/mol): -1769.227740014
Atomization energy at 298.15 K (kcal/mol): -1778.8424329121
Atomization enthalpy at 298.15 K (kcal/mol): -1788.917717416
Atomization free energy at 298.15 K (kcal/mol): -1647.7363500331