Molecule SMILES: CC#Cc1c(cc[nH]1)N
Rotational constants A, B, C (GHz): 3.4606, 0.9811, 0.76885
Dipole moment mu (Debye): 1.4949
Isotropic polarizability alpha (Bohr^3): 93.03
HOMO energy (Hartree): -0.1693
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1465.6921
Zero-point vibrational energy (Hartree): 0.13669
Internal energy at 0 K (Hartree): -380.888936
Internal energy at 298.15 K (Hartree): -380.879592
Enthalpy at 298.15 K (Hartree): -380.878648
Free energy at 298.15 K (Hartree): -380.924045
Heat capacity at 298.15 K (cal/mol K): 33.769
Atomization energy at 0 K (kcal/mol): -1751.770439634
Atomization energy at 298.15 K (kcal/mol): -1761.0167847491
Atomization enthalpy at 298.15 K (kcal/mol): -1770.499700757
Atomization free energy at 298.15 K (kcal/mol): -1637.557526544