Molecule SMILES: C#CC(=O)C#N
Rotational constants A, B, C (GHz): 6.60238, 2.92418, 2.0266
Dipole moment mu (Debye): 3.7814
Isotropic polarizability alpha (Bohr^3): 44.9
HOMO energy (Hartree): -0.3156
LUMO energy (Hartree): -0.121
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 539.3608
Zero-point vibrational energy (Hartree): 0.036304
Internal energy at 0 K (Hartree): -282.861121
Internal energy at 298.15 K (Hartree): -282.855418
Enthalpy at 298.15 K (Hartree): -282.854474
Free energy at 298.15 K (Hartree): -282.890406
Heat capacity at 298.15 K (cal/mol K): 18.651
Atomization energy at 0 K (kcal/mol): -831.65022788
Atomization energy at 298.15 K (kcal/mol): -834.293923297
Atomization enthalpy at 298.15 K (kcal/mol): -837.848761782
Atomization free energy at 298.15 K (kcal/mol): -788.014507038