Molecule SMILES: Cc1c([nH]c(=O)[nH]1)C#C
Rotational constants A, B, C (GHz): 2.90098, 1.31029, 0.90772
Dipole moment mu (Debye): 3.5459
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1211.7392
Zero-point vibrational energy (Hartree): 0.112284
Internal energy at 0 K (Hartree): -416.849365
Internal energy at 298.15 K (Hartree): -416.840683
Enthalpy at 298.15 K (Hartree): -416.839739
Free energy at 298.15 K (Hartree): -416.882477
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1590.606048146
Atomization energy at 298.15 K (kcal/mol): -1598.490071222
Atomization enthalpy at 298.15 K (kcal/mol): -1606.78699522
Atomization free energy at 298.15 K (kcal/mol): -1488.254937683