Molecule SMILES: COC(C)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.0983, 1.41163, 1.21164
Dipole moment mu (Debye): 2.7582
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1158.7184
Zero-point vibrational energy (Hartree): 0.157737
Internal energy at 0 K (Hartree): -419.179185
Internal energy at 298.15 K (Hartree): -419.169356
Enthalpy at 298.15 K (Hartree): -419.168412
Free energy at 298.15 K (Hartree): -419.213864
Heat capacity at 298.15 K (cal/mol K): 35.381
Atomization energy at 0 K (kcal/mol): -1796.8858266981
Atomization energy at 298.15 K (kcal/mol): -1807.6043079271
Atomization enthalpy at 298.15 K (kcal/mol): -1818.273215945
Atomization free energy at 298.15 K (kcal/mol): -1668.776099294