Molecule SMILES: Cc1c(nc(o1)C#C)N
Rotational constants A, B, C (GHz): 3.55684, 1.16817, 0.88533
Dipole moment mu (Debye): 2.0392
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1257.6729
Zero-point vibrational energy (Hartree): 0.11162
Internal energy at 0 K (Hartree): -416.813561
Internal energy at 298.15 K (Hartree): -416.804719
Enthalpy at 298.15 K (Hartree): -416.803774
Free energy at 298.15 K (Hartree): -416.84712
Heat capacity at 298.15 K (cal/mol K): 32.048
Atomization energy at 0 K (kcal/mol): -1568.13871591
Atomization energy at 298.15 K (kcal/mol): -1575.922337546
Atomization enthalpy at 298.15 K (kcal/mol): -1584.218634035
Atomization free energy at 298.15 K (kcal/mol): -1466.0681019701