Molecule SMILES: c1cc([nH]c1)C#CC#N
Rotational constants A, B, C (GHz): 8.95966, 0.68051, 0.63247
Dipole moment mu (Debye): 6.0337
Isotropic polarizability alpha (Bohr^3): 96.81
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1622.4596
Zero-point vibrational energy (Hartree): 0.091713
Internal energy at 0 K (Hartree): -378.50394
Internal energy at 298.15 K (Hartree): -378.496447
Enthalpy at 298.15 K (Hartree): -378.495503
Free energy at 298.15 K (Hartree): -378.536589
Heat capacity at 298.15 K (cal/mol K): 27.337
Atomization energy at 0 K (kcal/mol): -1510.867224498
Atomization energy at 298.15 K (kcal/mol): -1517.7208777961
Atomization enthalpy at 298.15 K (kcal/mol): -1524.831809784
Atomization free energy at 298.15 K (kcal/mol): -1421.852562812