Molecule SMILES: NC1C(NC1C#N)C#N
Rotational constants A, B, C (GHz): 3.65876, 1.04934, 0.90454
Dipole moment mu (Debye): 0.6414
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1232.4722
Zero-point vibrational energy (Hartree): 0.113861
Internal energy at 0 K (Hartree): -412.976849
Internal energy at 298.15 K (Hartree): -412.968241
Enthalpy at 298.15 K (Hartree): -412.967297
Free energy at 298.15 K (Hartree): -413.010726
Heat capacity at 298.15 K (cal/mol K): 30.762
Atomization energy at 0 K (kcal/mol): -1509.728295663
Atomization energy at 298.15 K (kcal/mol): -1517.658126896
Atomization enthalpy at 298.15 K (kcal/mol): -1525.955050894
Atomization free energy at 298.15 K (kcal/mol): -1407.497039419