Molecule SMILES: C(=O)C(=O)C#CC(=O)N
Rotational constants A, B, C (GHz): 4.54806, 0.6244, 0.59109
Dipole moment mu (Debye): 4.8435
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.1224
HOMO-LUMO gap (Hartree): 0.1477
Electronic spatial extent r2 (Bohr^2): 1763.5857
Zero-point vibrational energy (Hartree): 0.073957
Internal energy at 0 K (Hartree): -472.623782
Internal energy at 298.15 K (Hartree): -472.614192
Enthalpy at 298.15 K (Hartree): -472.613248
Free energy at 298.15 K (Hartree): -472.660676
Heat capacity at 298.15 K (cal/mol K): 31.054
Atomization energy at 0 K (kcal/mol): -1324.9883910451
Atomization energy at 298.15 K (kcal/mol): -1329.6363502081
Atomization enthalpy at 298.15 K (kcal/mol): -1336.154286191
Atomization free energy at 298.15 K (kcal/mol): -1244.8630218531