Molecule SMILES: c1c([nH]cn1)C#CC=O
Rotational constants A, B, C (GHz): 8.08713, 0.66514, 0.61459
Dipole moment mu (Debye): 5.0059
Isotropic polarizability alpha (Bohr^3): 89.04
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0765
HOMO-LUMO gap (Hartree): 0.1635
Electronic spatial extent r2 (Bohr^2): 1662.3547
Zero-point vibrational energy (Hartree): 0.090466
Internal energy at 0 K (Hartree): -415.627057
Internal energy at 298.15 K (Hartree): -415.619263
Enthalpy at 298.15 K (Hartree): -415.618319
Free energy at 298.15 K (Hartree): -415.660543
Heat capacity at 298.15 K (cal/mol K): 26.994
Atomization energy at 0 K (kcal/mol): -1451.448397288
Atomization energy at 298.15 K (kcal/mol): -1458.1125428681
Atomization enthalpy at 298.15 K (kcal/mol): -1465.223474856
Atomization free energy at 298.15 K (kcal/mol): -1362.7029369631