Molecule SMILES: CC(C)(CO)C#N
Rotational constants A, B, C (GHz): 3.9473, 1.8662, 1.76828
Dipole moment mu (Debye): 3.7159
Isotropic polarizability alpha (Bohr^3): 60.69
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 795.2124
Zero-point vibrational energy (Hartree): 0.134838
Internal energy at 0 K (Hartree): -325.794624
Internal energy at 298.15 K (Hartree): -325.786111
Enthalpy at 298.15 K (Hartree): -325.785167
Free energy at 298.15 K (Hartree): -325.826809
Heat capacity at 298.15 K (cal/mol K): 30.144
Atomization energy at 0 K (kcal/mol): -1512.213231303
Atomization energy at 298.15 K (kcal/mol): -1521.0912286351
Atomization enthalpy at 298.15 K (kcal/mol): -1529.982403656
Atomization free energy at 298.15 K (kcal/mol): -1407.7863210681