Molecule SMILES: C#CC(=O)C#CC(=O)N
Rotational constants A, B, C (GHz): 3.64599, 0.69846, 0.64442
Dipole moment mu (Debye): 3.8279
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0956
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1658.8818
Zero-point vibrational energy (Hartree): 0.07438
Internal energy at 0 K (Hartree): -435.453185
Internal energy at 298.15 K (Hartree): -435.443677
Enthalpy at 298.15 K (Hartree): -435.442733
Free energy at 298.15 K (Hartree): -435.489532
Heat capacity at 298.15 K (cal/mol K): 31.826
Atomization energy at 0 K (kcal/mol): -1354.6130909351
Atomization energy at 298.15 K (kcal/mol): -1359.313133345
Atomization enthalpy at 298.15 K (kcal/mol): -1365.831069328
Atomization free energy at 298.15 K (kcal/mol): -1274.400497992