Molecule SMILES: CC(C)C(C)(O)CC#N
Rotational constants A, B, C (GHz): 2.92076, 1.01101, 0.91331
Dipole moment mu (Debye): 4.8902
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2814
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1388.3715
Zero-point vibrational energy (Hartree): 0.191054
Internal energy at 0 K (Hartree): -404.375075
Internal energy at 298.15 K (Hartree): -404.364149
Enthalpy at 298.15 K (Hartree): -404.363205
Free energy at 298.15 K (Hartree): -404.410543
Heat capacity at 298.15 K (cal/mol K): 40.492
Atomization energy at 0 K (kcal/mol): -2068.070116138
Atomization energy at 298.15 K (kcal/mol): -2080.7665057351
Atomization enthalpy at 298.15 K (kcal/mol): -2093.214401768
Atomization free energy at 298.15 K (kcal/mol): -1920.7071575961