Molecule SMILES: C(=O)C#CC#N
Rotational constants A, B, C (GHz): 53.05616, 1.35517, 1.32142
Dipole moment mu (Debye): 2.4648
Isotropic polarizability alpha (Bohr^3): 51.47
HOMO energy (Hartree): -0.3053
LUMO energy (Hartree): -0.1211
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 776.7874
Zero-point vibrational energy (Hartree): 0.03702
Internal energy at 0 K (Hartree): -282.871678
Internal energy at 298.15 K (Hartree): -282.865901
Enthalpy at 298.15 K (Hartree): -282.864957
Free energy at 298.15 K (Hartree): -282.900943
Heat capacity at 298.15 K (cal/mol K): 17.93
Atomization energy at 0 K (kcal/mol): -838.274840393
Atomization energy at 298.15 K (kcal/mol): -840.872100144
Atomization enthalpy at 298.15 K (kcal/mol): -844.426938629
Atomization free energy at 298.15 K (kcal/mol): -794.626569371