Molecule SMILES: NC1C(N)C1(C#N)C#N
Rotational constants A, B, C (GHz): 2.0867, 1.43871, 1.19845
Dipole moment mu (Debye): 5.1307
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1097.3957
Zero-point vibrational energy (Hartree): 0.113003
Internal energy at 0 K (Hartree): -412.983181
Internal energy at 298.15 K (Hartree): -412.97405
Enthalpy at 298.15 K (Hartree): -412.973106
Free energy at 298.15 K (Hartree): -413.016894
Heat capacity at 298.15 K (cal/mol K): 33.03
Atomization energy at 0 K (kcal/mol): -1513.701682651
Atomization energy at 298.15 K (kcal/mol): -1521.303326677
Atomization enthalpy at 298.15 K (kcal/mol): -1529.600250675
Atomization free energy at 298.15 K (kcal/mol): -1411.367514931