Molecule SMILES: c1cnc([nH]1)C#CC=O
Rotational constants A, B, C (GHz): 8.03459, 0.6787, 0.62584
Dipole moment mu (Debye): 6.5668
Isotropic polarizability alpha (Bohr^3): 90.31
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.079
HOMO-LUMO gap (Hartree): 0.1597
Electronic spatial extent r2 (Bohr^2): 1644.9974
Zero-point vibrational energy (Hartree): 0.090275
Internal energy at 0 K (Hartree): -415.623342
Internal energy at 298.15 K (Hartree): -415.615562
Enthalpy at 298.15 K (Hartree): -415.614618
Free energy at 298.15 K (Hartree): -415.656817
Heat capacity at 298.15 K (cal/mol K): 27.033
Atomization energy at 0 K (kcal/mol): -1449.117201353
Atomization energy at 298.15 K (kcal/mol): -1455.7901320591
Atomization enthalpy at 298.15 K (kcal/mol): -1462.901064047
Atomization free energy at 298.15 K (kcal/mol): -1360.364838429