Molecule SMILES: C#Cc1cc(n[nH]1)N
Rotational constants A, B, C (GHz): 7.48798, 1.28613, 1.09919
Dipole moment mu (Debye): 1.3555
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1004.9354
Zero-point vibrational energy (Hartree): 0.096945
Internal energy at 0 K (Hartree): -357.633657
Internal energy at 298.15 K (Hartree): -357.626413
Enthalpy at 298.15 K (Hartree): -357.625469
Free energy at 298.15 K (Hartree): -357.664767
Heat capacity at 298.15 K (cal/mol K): 27.419
Atomization energy at 0 K (kcal/mol): -1347.167069141
Atomization energy at 298.15 K (kcal/mol): -1354.175717162
Atomization enthalpy at 298.15 K (kcal/mol): -1361.287276659
Atomization free energy at 298.15 K (kcal/mol): -1259.320201704