Molecule SMILES: CC(C#N)(C#N)N
Rotational constants A, B, C (GHz): 3.40903, 2.29626, 1.91973
Dipole moment mu (Debye): 3.8645
Isotropic polarizability alpha (Bohr^3): 54.94
HOMO energy (Hartree): -0.298
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 708.824
Zero-point vibrational energy (Hartree): 0.089471
Internal energy at 0 K (Hartree): -319.568017
Internal energy at 298.15 K (Hartree): -319.560507
Enthalpy at 298.15 K (Hartree): -319.559563
Free energy at 298.15 K (Hartree): -319.599209
Heat capacity at 298.15 K (cal/mol K): 26.349
Atomization energy at 0 K (kcal/mol): -1209.825429329
Atomization energy at 298.15 K (kcal/mol): -1215.777979703
Atomization enthalpy at 298.15 K (kcal/mol): -1222.297170704
Atomization free energy at 298.15 K (kcal/mol): -1131.157136035