Molecule SMILES: CCC(C)CC(=O)C#N
Rotational constants A, B, C (GHz): 3.84398, 0.7196, 0.66419
Dipole moment mu (Debye): 3.7306
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2942
LUMO energy (Hartree): -0.0844
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1724.8
Zero-point vibrational energy (Hartree): 0.167893
Internal energy at 0 K (Hartree): -403.182069
Internal energy at 298.15 K (Hartree): -403.171457
Enthalpy at 298.15 K (Hartree): -403.170513
Free energy at 298.15 K (Hartree): -403.218772
Heat capacity at 298.15 K (cal/mol K): 37.039
Atomization energy at 0 K (kcal/mol): -1947.2997339981
Atomization energy at 298.15 K (kcal/mol): -1958.4160559331
Atomization enthalpy at 298.15 K (kcal/mol): -1969.677959956
Atomization free energy at 298.15 K (kcal/mol): -1814.0827108431