Molecule SMILES: C#Cc1cn[nH]c1C#C
Rotational constants A, B, C (GHz): 1.97662, 1.89405, 0.96723
Dipole moment mu (Debye): 1.9178
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1122.0987
Zero-point vibrational energy (Hartree): 0.089312
Internal energy at 0 K (Hartree): -378.431452
Internal energy at 298.15 K (Hartree): -378.423639
Enthalpy at 298.15 K (Hartree): -378.422695
Free energy at 298.15 K (Hartree): -378.463793
Heat capacity at 298.15 K (cal/mol K): 29.48
Atomization energy at 0 K (kcal/mol): -1465.380352106
Atomization energy at 298.15 K (kcal/mol): -1472.033202524
Atomization enthalpy at 298.15 K (kcal/mol): -1479.144134512
Atomization free energy at 298.15 K (kcal/mol): -1376.1724176481