Molecule SMILES: Cc1nc(c(o1)C#C)N
Rotational constants A, B, C (GHz): 2.9114, 1.33544, 0.92148
Dipole moment mu (Debye): 1.0637
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1218.0249
Zero-point vibrational energy (Hartree): 0.111688
Internal energy at 0 K (Hartree): -416.823862
Internal energy at 298.15 K (Hartree): -416.815045
Enthalpy at 298.15 K (Hartree): -416.814101
Free energy at 298.15 K (Hartree): -416.857344
Heat capacity at 298.15 K (cal/mol K): 32.324
Atomization energy at 0 K (kcal/mol): -1574.602686119
Atomization energy at 298.15 K (kcal/mol): -1582.40199548
Atomization enthalpy at 298.15 K (kcal/mol): -1590.698919478
Atomization free energy at 298.15 K (kcal/mol): -1472.483753986