Molecule SMILES: NC1(CC1(N)C#N)C#N
Rotational constants A, B, C (GHz): 2.04871, 1.72139, 1.11488
Dipole moment mu (Debye): 6.7891
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1078.7538
Zero-point vibrational energy (Hartree): 0.112544
Internal energy at 0 K (Hartree): -412.980125
Internal energy at 298.15 K (Hartree): -412.971106
Enthalpy at 298.15 K (Hartree): -412.970162
Free energy at 298.15 K (Hartree): -413.01353
Heat capacity at 298.15 K (cal/mol K): 33.207
Atomization energy at 0 K (kcal/mol): -1511.784015147
Atomization energy at 298.15 K (kcal/mol): -1519.4559401811
Atomization enthalpy at 298.15 K (kcal/mol): -1527.752864179
Atomization free energy at 298.15 K (kcal/mol): -1409.256574655