Molecule SMILES: CC#Cc1cc(n[nH]1)N
Rotational constants A, B, C (GHz): 6.98326, 0.72525, 0.66031
Dipole moment mu (Debye): 2.2326
Isotropic polarizability alpha (Bohr^3): 88.27
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1664.5856
Zero-point vibrational energy (Hartree): 0.125355
Internal energy at 0 K (Hartree): -396.934797
Internal energy at 298.15 K (Hartree): -396.925679
Enthalpy at 298.15 K (Hartree): -396.924735
Free energy at 298.15 K (Hartree): -396.970217
Heat capacity at 298.15 K (cal/mol K): 32.398
Atomization energy at 0 K (kcal/mol): -1631.9444585391
Atomization energy at 298.15 K (kcal/mol): -1640.4434404351
Atomization enthalpy at 298.15 K (kcal/mol): -1649.333360438
Atomization free energy at 298.15 K (kcal/mol): -1524.3040747151