Molecule SMILES: CC(=O)C(=O)C#CC#N
Rotational constants A, B, C (GHz): 4.51108, 0.74344, 0.64075
Dipole moment mu (Debye): 3.8742
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.1353
HOMO-LUMO gap (Hartree): 0.1411
Electronic spatial extent r2 (Bohr^2): 1604.3343
Zero-point vibrational energy (Hartree): 0.07416
Internal energy at 0 K (Hartree): -435.490063
Internal energy at 298.15 K (Hartree): -435.480778
Enthalpy at 298.15 K (Hartree): -435.479834
Free energy at 298.15 K (Hartree): -435.525903
Heat capacity at 298.15 K (cal/mol K): 30.399
Atomization energy at 0 K (kcal/mol): -1377.7543678371
Atomization energy at 298.15 K (kcal/mol): -1382.594344754
Atomization enthalpy at 298.15 K (kcal/mol): -1389.112280737
Atomization free energy at 298.15 K (kcal/mol): -1297.223627831