Molecule SMILES: CC(C#N)C(C)(C)CO
Rotational constants A, B, C (GHz): 2.6145, 1.10512, 0.95347
Dipole moment mu (Debye): 4.9388
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1331.7703
Zero-point vibrational energy (Hartree): 0.191425
Internal energy at 0 K (Hartree): -404.368238
Internal energy at 298.15 K (Hartree): -404.357171
Enthalpy at 298.15 K (Hartree): -404.356227
Free energy at 298.15 K (Hartree): -404.403892
Heat capacity at 298.15 K (cal/mol K): 40.443
Atomization energy at 0 K (kcal/mol): -2063.7798371051
Atomization energy at 298.15 K (kcal/mol): -2076.3877479331
Atomization enthalpy at 298.15 K (kcal/mol): -2088.835643966
Atomization free energy at 298.15 K (kcal/mol): -1916.533595237