Molecule SMILES: C#Cc1c(cc[nH]1)N
Rotational constants A, B, C (GHz): 3.54222, 1.94902, 1.25926
Dipole moment mu (Debye): 1.3853
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 906.8864
Zero-point vibrational energy (Hartree): 0.10809
Internal energy at 0 K (Hartree): -341.589486
Internal energy at 298.15 K (Hartree): -341.581897
Enthalpy at 298.15 K (Hartree): -341.580953
Free energy at 298.15 K (Hartree): -341.620859
Heat capacity at 298.15 K (cal/mol K): 29.05
Atomization energy at 0 K (kcal/mol): -1468.053540446
Atomization energy at 298.15 K (kcal/mol): -1475.734878115
Atomization enthalpy at 298.15 K (kcal/mol): -1483.439433617
Atomization free energy at 298.15 K (kcal/mol): -1373.994333909