Molecule SMILES: CC(C#N)C(CN)C#N
Rotational constants A, B, C (GHz): 2.25102, 1.21567, 0.83842
Dipole moment mu (Debye): 6.5906
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1355.345
Zero-point vibrational energy (Hartree): 0.147182
Internal energy at 0 K (Hartree): -398.150224
Internal energy at 298.15 K (Hartree): -398.140084
Enthalpy at 298.15 K (Hartree): -398.139139
Free energy at 298.15 K (Hartree): -398.185777
Heat capacity at 298.15 K (cal/mol K): 35.521
Atomization energy at 0 K (kcal/mol): -1766.784219968
Atomization energy at 298.15 K (kcal/mol): -1776.4189931541
Atomization enthalpy at 298.15 K (kcal/mol): -1786.494277658
Atomization free energy at 298.15 K (kcal/mol): -1645.856333069