Molecule SMILES: CC(O)CCC(C)C#N
Rotational constants A, B, C (GHz): 3.38554, 0.68062, 0.58886
Dipole moment mu (Debye): 5.2222
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1892.8397
Zero-point vibrational energy (Hartree): 0.191976
Internal energy at 0 K (Hartree): -404.375425
Internal energy at 298.15 K (Hartree): -404.364379
Enthalpy at 298.15 K (Hartree): -404.363435
Free energy at 298.15 K (Hartree): -404.412351
Heat capacity at 298.15 K (cal/mol K): 39.386
Atomization energy at 0 K (kcal/mol): -2068.2897442881
Atomization energy at 298.15 K (kcal/mol): -2080.910832805
Atomization enthalpy at 298.15 K (kcal/mol): -2093.358728838
Atomization free energy at 298.15 K (kcal/mol): -1921.841693868