Molecule SMILES: CC(CO)(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.28604, 1.27007, 1.13997
Dipole moment mu (Debye): 3.109
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1210.885
Zero-point vibrational energy (Hartree): 0.169658
Internal energy at 0 K (Hartree): -403.149379
Internal energy at 298.15 K (Hartree): -403.13951
Enthalpy at 298.15 K (Hartree): -403.138566
Free energy at 298.15 K (Hartree): -403.183917
Heat capacity at 298.15 K (cal/mol K): 36.447
Atomization energy at 0 K (kcal/mol): -1926.7864647881
Atomization energy at 298.15 K (kcal/mol): -1938.36902591
Atomization enthalpy at 298.15 K (kcal/mol): -1949.6309299331
Atomization free energy at 298.15 K (kcal/mol): -1792.210884648