Molecule SMILES: CC(C)(C#N)C1CCO1
Rotational constants A, B, C (GHz): 2.22706, 1.41259, 1.26507
Dipole moment mu (Debye): 3.8905
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1146.326
Zero-point vibrational energy (Hartree): 0.169666
Internal energy at 0 K (Hartree): -403.15317
Internal energy at 298.15 K (Hartree): -403.143505
Enthalpy at 298.15 K (Hartree): -403.142561
Free energy at 298.15 K (Hartree): -403.187698
Heat capacity at 298.15 K (cal/mol K): 35.174
Atomization energy at 0 K (kcal/mol): -1929.165351407
Atomization energy at 298.15 K (kcal/mol): -1940.8759243651
Atomization enthalpy at 298.15 K (kcal/mol): -1952.137828388
Atomization free energy at 298.15 K (kcal/mol): -1794.583496177