Molecule SMILES: C#Cc1cn[nH]c1C#N
Rotational constants A, B, C (GHz): 1.99845, 1.89317, 0.9722
Dipole moment mu (Debye): 2.051
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1096.1193
Zero-point vibrational energy (Hartree): 0.079063
Internal energy at 0 K (Hartree): -394.532569
Internal energy at 298.15 K (Hartree): -394.525141
Enthalpy at 298.15 K (Hartree): -394.524197
Free energy at 298.15 K (Hartree): -394.564749
Heat capacity at 298.15 K (cal/mol K): 27.265
Atomization energy at 0 K (kcal/mol): -1380.228008315
Atomization energy at 298.15 K (kcal/mol): -1386.2332694451
Atomization enthalpy at 298.15 K (kcal/mol): -1392.751205428
Atomization free energy at 298.15 K (kcal/mol): -1297.2964188751