Molecule SMILES: c1nc(c(o1)C#N)C#N
Rotational constants A, B, C (GHz): 2.08322, 1.90558, 0.99522
Dipole moment mu (Debye): 4.9567
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2963
LUMO energy (Hartree): -0.1023
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1042.9018
Zero-point vibrational energy (Hartree): 0.055825
Internal energy at 0 K (Hartree): -430.511787
Internal energy at 298.15 K (Hartree): -430.504929
Enthalpy at 298.15 K (Hartree): -430.503985
Free energy at 298.15 K (Hartree): -430.543663
Heat capacity at 298.15 K (cal/mol K): 23.988
Atomization energy at 0 K (kcal/mol): -1230.853883428
Atomization energy at 298.15 K (kcal/mol): -1235.439091691
Atomization enthalpy at 298.15 K (kcal/mol): -1240.771035664
Atomization free energy at 298.15 K (kcal/mol): -1160.846469352