Molecule SMILES: C#Cc1c(cn[nH]1)C=O
Rotational constants A, B, C (GHz): 2.27538, 1.57992, 0.93246
Dipole moment mu (Debye): 4.5527
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1145.1388
Zero-point vibrational energy (Hartree): 0.089823
Internal energy at 0 K (Hartree): -415.610317
Internal energy at 298.15 K (Hartree): -415.602642
Enthalpy at 298.15 K (Hartree): -415.601698
Free energy at 298.15 K (Hartree): -415.642814
Heat capacity at 298.15 K (cal/mol K): 27.934
Atomization energy at 0 K (kcal/mol): -1440.943896628
Atomization energy at 298.15 K (kcal/mol): -1447.6827157791
Atomization enthalpy at 298.15 K (kcal/mol): -1454.793647767
Atomization free energy at 298.15 K (kcal/mol): -1351.577829902