Molecule SMILES: CN=c1[nH]c(n[nH]1)C#N
Rotational constants A, B, C (GHz): 6.71859, 0.90478, 0.80142
Dipole moment mu (Debye): 2.9999
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1604
Electronic spatial extent r2 (Bohr^2): 1344.5245
Zero-point vibrational energy (Hartree): 0.101515
Internal energy at 0 K (Hartree): -429.05996
Internal energy at 298.15 K (Hartree): -429.051288
Enthalpy at 298.15 K (Hartree): -429.050343
Free energy at 298.15 K (Hartree): -429.09377
Heat capacity at 298.15 K (cal/mol K): 29.974
Atomization energy at 0 K (kcal/mol): -1413.277024818
Atomization energy at 298.15 K (kcal/mol): -1420.277515222
Atomization enthalpy at 298.15 K (kcal/mol): -1427.980815706
Atomization free energy at 298.15 K (kcal/mol): -1317.381099438