Molecule SMILES: NC1(C=CNC1=N)C#N
Rotational constants A, B, C (GHz): 2.31135, 1.6339, 1.38843
Dipole moment mu (Debye): 5.1679
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 989.393
Zero-point vibrational energy (Hartree): 0.113818
Internal energy at 0 K (Hartree): -413.002059
Internal energy at 298.15 K (Hartree): -412.993687
Enthalpy at 298.15 K (Hartree): -412.992743
Free energy at 298.15 K (Hartree): -413.034947
Heat capacity at 298.15 K (cal/mol K): 31.245
Atomization energy at 0 K (kcal/mol): -1525.547797553
Atomization energy at 298.15 K (kcal/mol): -1533.6257209101
Atomization enthalpy at 298.15 K (kcal/mol): -1541.922644908
Atomization free energy at 298.15 K (kcal/mol): -1422.695934908