Molecule SMILES: C#CC(=O)c1nc[nH]n1
Rotational constants A, B, C (GHz): 3.75742, 1.27517, 0.95207
Dipole moment mu (Debye): 5.5603
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1118.5919
Zero-point vibrational energy (Hartree): 0.078368
Internal energy at 0 K (Hartree): -431.660267
Internal energy at 298.15 K (Hartree): -431.652839
Enthalpy at 298.15 K (Hartree): -431.651894
Free energy at 298.15 K (Hartree): -431.69293
Heat capacity at 298.15 K (cal/mol K): 26.447
Atomization energy at 0 K (kcal/mol): -1323.683799834
Atomization energy at 298.15 K (kcal/mol): -1329.688433455
Atomization enthalpy at 298.15 K (kcal/mol): -1336.2057419291
Atomization free energy at 298.15 K (kcal/mol): -1240.799273569