Molecule SMILES: C#Cc1c([nH]c(=O)[nH]1)N
Rotational constants A, B, C (GHz): 3.0272, 1.30627, 0.91428
Dipole moment mu (Debye): 4.0871
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1181.0299
Zero-point vibrational energy (Hartree): 0.101252
Internal energy at 0 K (Hartree): -432.895259
Internal energy at 298.15 K (Hartree): -432.886633
Enthalpy at 298.15 K (Hartree): -432.885689
Free energy at 298.15 K (Hartree): -432.928216
Heat capacity at 298.15 K (cal/mol K): 32.163
Atomization energy at 0 K (kcal/mol): -1470.800774848
Atomization energy at 298.15 K (kcal/mol): -1477.830758175
Atomization enthalpy at 298.15 K (kcal/mol): -1485.534686168
Atomization free energy at 298.15 K (kcal/mol): -1374.729774457