Molecule SMILES: COC(CC1CN1)C#N
Rotational constants A, B, C (GHz): 2.76472, 0.92915, 0.76177
Dipole moment mu (Debye): 1.9718
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1512.9831
Zero-point vibrational energy (Hartree): 0.158297
Internal energy at 0 K (Hartree): -419.176207
Internal energy at 298.15 K (Hartree): -419.166404
Enthalpy at 298.15 K (Hartree): -419.165459
Free energy at 298.15 K (Hartree): -419.212017
Heat capacity at 298.15 K (cal/mol K): 34.223
Atomization energy at 0 K (kcal/mol): -1795.017104896
Atomization energy at 298.15 K (kcal/mol): -1805.751901359
Atomization enthalpy at 298.15 K (kcal/mol): -1816.420181868
Atomization free energy at 298.15 K (kcal/mol): -1667.617090171