Molecule SMILES: C#Cc1[nH]cc(n1)N
Rotational constants A, B, C (GHz): 6.60352, 1.35965, 1.12913
Dipole moment mu (Debye): 3.0813
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 984.9241
Zero-point vibrational energy (Hartree): 0.096743
Internal energy at 0 K (Hartree): -357.648666
Internal energy at 298.15 K (Hartree): -357.641421
Enthalpy at 298.15 K (Hartree): -357.640476
Free energy at 298.15 K (Hartree): -357.67978
Heat capacity at 298.15 K (cal/mol K): 27.505
Atomization energy at 0 K (kcal/mol): -1356.585351722
Atomization energy at 298.15 K (kcal/mol): -1363.593372234
Atomization enthalpy at 298.15 K (kcal/mol): -1370.704304222
Atomization free energy at 298.15 K (kcal/mol): -1268.740994321