Molecule SMILES: CC(C#N)(C#N)C#N
Rotational constants A, B, C (GHz): 2.12076, 2.12017, 1.51329
Dipole moment mu (Debye): 3.6516
Isotropic polarizability alpha (Bohr^3): 59.59
HOMO energy (Hartree): -0.3695
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 866.7305
Zero-point vibrational energy (Hartree): 0.070795
Internal energy at 0 K (Hartree): -356.456071
Internal energy at 298.15 K (Hartree): -356.448082
Enthalpy at 298.15 K (Hartree): -356.447138
Free energy at 298.15 K (Hartree): -356.488437
Heat capacity at 298.15 K (cal/mol K): 27.221
Atomization energy at 0 K (kcal/mol): -1236.072875781
Atomization energy at 298.15 K (kcal/mol): -1240.836924109
Atomization enthalpy at 298.15 K (kcal/mol): -1246.762491596
Atomization free energy at 298.15 K (kcal/mol): -1162.38512142