Molecule SMILES: CC(=O)CCC(=O)C#N
Rotational constants A, B, C (GHz): 4.26601, 0.70016, 0.61604
Dipole moment mu (Debye): 4.1951
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1715.0665
Zero-point vibrational energy (Hartree): 0.120193
Internal energy at 0 K (Hartree): -437.930614
Internal energy at 298.15 K (Hartree): -437.920524
Enthalpy at 298.15 K (Hartree): -437.91958
Free energy at 298.15 K (Hartree): -437.968227
Heat capacity at 298.15 K (cal/mol K): 33.471
Atomization energy at 0 K (kcal/mol): -1653.5188454681
Atomization energy at 298.15 K (kcal/mol): -1661.407888616
Atomization enthalpy at 298.15 K (kcal/mol): -1670.297808619
Atomization free energy at 298.15 K (kcal/mol): -1547.358755375