Molecule SMILES: CC(CNC)(C#N)C#N
Rotational constants A, B, C (GHz): 2.24823, 1.18865, 1.02717
Dipole moment mu (Debye): 5.0929
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1266.039
Zero-point vibrational energy (Hartree): 0.146293
Internal energy at 0 K (Hartree): -398.139009
Internal energy at 298.15 K (Hartree): -398.128747
Enthalpy at 298.15 K (Hartree): -398.127803
Free energy at 298.15 K (Hartree): -398.174335
Heat capacity at 298.15 K (cal/mol K): 35.988
Atomization energy at 0 K (kcal/mol): -1759.746706533
Atomization energy at 298.15 K (kcal/mol): -1769.304923621
Atomization enthalpy at 298.15 K (kcal/mol): -1779.380835634
Atomization free energy at 298.15 K (kcal/mol): -1638.676375091