Molecule SMILES: C#CC#Cc1nc[nH]n1
Rotational constants A, B, C (GHz): 9.80921, 0.69445, 0.64854
Dipole moment mu (Debye): 3.125
Isotropic polarizability alpha (Bohr^3): 89.57
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1588.0689
Zero-point vibrational energy (Hartree): 0.078609
Internal energy at 0 K (Hartree): -394.498186
Internal energy at 298.15 K (Hartree): -394.490643
Enthalpy at 298.15 K (Hartree): -394.489699
Free energy at 298.15 K (Hartree): -394.530814
Heat capacity at 298.15 K (cal/mol K): 27.26
Atomization energy at 0 K (kcal/mol): -1358.652366368
Atomization energy at 298.15 K (kcal/mol): -1364.585463963
Atomization enthalpy at 298.15 K (kcal/mol): -1371.103399946
Atomization free energy at 298.15 K (kcal/mol): -1276.0019009601