Molecule SMILES: C#Cc1c[nH]nc1C#N
Rotational constants A, B, C (GHz): 2.02497, 1.90912, 0.98267
Dipole moment mu (Debye): 6.2583
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1087.1569
Zero-point vibrational energy (Hartree): 0.079057
Internal energy at 0 K (Hartree): -394.532549
Internal energy at 298.15 K (Hartree): -394.525162
Enthalpy at 298.15 K (Hartree): -394.524218
Free energy at 298.15 K (Hartree): -394.56465
Heat capacity at 298.15 K (cal/mol K): 27.268
Atomization energy at 0 K (kcal/mol): -1380.215458135
Atomization energy at 298.15 K (kcal/mol): -1386.2464471341
Atomization enthalpy at 298.15 K (kcal/mol): -1392.764383117
Atomization free energy at 298.15 K (kcal/mol): -1297.234295484