Molecule SMILES: C(C#N)C(=O)C#CC=O
Rotational constants A, B, C (GHz): 6.6117, 0.57768, 0.54389
Dipole moment mu (Debye): 4.1355
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.3001
LUMO energy (Hartree): -0.1042
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1850.2766
Zero-point vibrational energy (Hartree): 0.074054
Internal energy at 0 K (Hartree): -435.476754
Internal energy at 298.15 K (Hartree): -435.467418
Enthalpy at 298.15 K (Hartree): -435.466474
Free energy at 298.15 K (Hartree): -435.513192
Heat capacity at 298.15 K (cal/mol K): 29.816
Atomization energy at 0 K (kcal/mol): -1369.4028505561
Atomization energy at 298.15 K (kcal/mol): -1374.2108245141
Atomization enthalpy at 298.15 K (kcal/mol): -1380.728760497
Atomization free energy at 298.15 K (kcal/mol): -1289.2473609321