Molecule SMILES: COC(CC#N)C1CN1
Rotational constants A, B, C (GHz): 2.43055, 1.08768, 0.81583
Dipole moment mu (Debye): 3.8671
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1405.1863
Zero-point vibrational energy (Hartree): 0.158381
Internal energy at 0 K (Hartree): -419.178957
Internal energy at 298.15 K (Hartree): -419.169235
Enthalpy at 298.15 K (Hartree): -419.168291
Free energy at 298.15 K (Hartree): -419.214384
Heat capacity at 298.15 K (cal/mol K): 34.205
Atomization energy at 0 K (kcal/mol): -1796.7427546461
Atomization energy at 298.15 K (kcal/mol): -1807.528379338
Atomization enthalpy at 298.15 K (kcal/mol): -1818.197287356
Atomization free energy at 298.15 K (kcal/mol): -1669.1024039741