Molecule SMILES: CC(NC(C)C#N)C#N
Rotational constants A, B, C (GHz): 2.55168, 0.92349, 0.86534
Dipole moment mu (Debye): 5.1363
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1432.7259
Zero-point vibrational energy (Hartree): 0.146235
Internal energy at 0 K (Hartree): -398.145524
Internal energy at 298.15 K (Hartree): -398.135414
Enthalpy at 298.15 K (Hartree): -398.134469
Free energy at 298.15 K (Hartree): -398.181388
Heat capacity at 298.15 K (cal/mol K): 35.522
Atomization energy at 0 K (kcal/mol): -1763.8349276681
Atomization energy at 298.15 K (kcal/mol): -1773.4885261241
Atomization enthalpy at 298.15 K (kcal/mol): -1783.563810628
Atomization free energy at 298.15 K (kcal/mol): -1643.1021960681