Molecule SMILES: CC(=O)CC(=O)CC#N
Rotational constants A, B, C (GHz): 3.40825, 0.87949, 0.7824
Dipole moment mu (Debye): 6.1811
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1449.2655
Zero-point vibrational energy (Hartree): 0.120609
Internal energy at 0 K (Hartree): -437.936478
Internal energy at 298.15 K (Hartree): -437.926637
Enthalpy at 298.15 K (Hartree): -437.925693
Free energy at 298.15 K (Hartree): -437.9737
Heat capacity at 298.15 K (cal/mol K): 33.251
Atomization energy at 0 K (kcal/mol): -1657.1985582441
Atomization energy at 298.15 K (kcal/mol): -1665.243851133
Atomization enthalpy at 298.15 K (kcal/mol): -1674.133771136
Atomization free energy at 298.15 K (kcal/mol): -1550.7931121321